Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C<sub>3</sub>N<sub>2</sub> Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing

Tao Wang; Xuchu Hu; Huan Yang Yang; Lei Chen; Jianjun Cao; Pengfei Jia; Yiyi Zhang

doi:doi:10.11648/j.cm.20250901.12

Research Article |

| Peer-Reviewed

Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C₃N₂ Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing

Tao Wang

, Xuchu Hu

, Huan Yang Yang

, Lei Chen

, Jianjun Cao^*

, Pengfei Jia

, Yiyi Zhang

Published in Composite Materials (Volume 9, Issue 1)

Received: 22 May 2025 Accepted: 9 June 2025 Published: 23 June 2025

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Abstract

This study uses first-principles DFT to investigate the regulatory mechanism of Cr doping on C₃N₂ monolayer adsorption of CH₄, CO₂, and C₂N₂. Results show Cr atoms stably incorporate into C₃N₂ pore sites (binding energy: -4.26 eV), altering electronic properties via Cr-3d/N-2p hybridization. Adsorption analyses reveal selective capture: C₂N₂ shows strong chemisorption via Cr-N covalent bonding (E_ads: -2.148 eV, ΔQ: -0.034 e), CO₂ moderate adsorption via Cr-O polar interactions (-0.866 eV, -0.082 e), and CH₄ physical adsorption (-0.305 eV, 0.004 e). Density of states analysis clarifies hybridization mechanisms, while work function calculations show a 9.2% increase upon C₂N₂ adsorption, confirming its potential as a gas sensor. This work provides a novel 2D nitride design for insulation fault gas detection and advances understanding of gas-sensitive interfacial interactions.

Published in	Composite Materials (Volume 9, Issue 1)
DOI	10.11648/j.cm.20250901.12
Page(s)	18-27
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2025. Published by Science Publishing Group

Keywords

Cr-C₃N₂, Insulating Decomposition Gases, Selective Adsorption, DFT

1. Introduction

With the development of power systems towards high voltage and large capacity, the safety of gas-insulated equipment (e.g. GIS, GIL) has become a key issue

[1, 2]

. The internal insulating materials of the equipment may decompose under high voltage or partial discharge conditions to produce characteristic gases such as CH₄, CO₂, C₂N₂, etc

[3, 4]

. The accumulation of these gases not only accelerates the aging of the insulation, but also triggers equipment failure

[5, 6]

. The development of highly sensitive and selective gas adsorption materials is of great significance in realizing early failure warning and condition monitoring. Two-dimensional materials (e.g., graphene, C₃N₂ monolayer) show potential in the field of gas sensing and adsorption due to their large specific surface area and tunable electronic properties

[7]

. However, the original C₃N₂ monolayer has limited adsorption capacity for some non-polar or weakly polar gases, and modulation of its surface active sites by transition metal doping can significantly enhance the gas adsorption performance and provide a novel solution for gas monitoring in high-voltage insulating equipment

[8, 9]

In recent years, two-dimensional carbon nitride materials (C₃N₂ C₃N₄) have been widely investigated due to their unique semiconducting properties

[10]

, but relatively few theoretical explorations have been carried out for C₃N₂ monolayers. It has been shown that metal doping (Fe, Co) can enhance the interaction between the material and gas molecules by introducing localized density of states and charge transfer

[11]

. However, most of the existing studies focus on common gases (e.g., NO₂, NH₃), and the adsorption mechanism of high-pressure insulating decomposition gases (especially C₂N₂) is not clear. In addition, how to balance the adsorption strength and selectivity by precisely tuning the doping sites and concentrations remains a challenge

[12-14]

Chromium atoms, with their diverse electronic structures, adsorption control capabilities, structural compatibility, and cost advantages, have emerged as “multifunctional atoms” in material doping and modification. From electronic devices to catalytic systems, and from structural materials to functional coatings, chromium doping not only optimizes the intrinsic properties of the substrate but also endows materials with new physical and chemical characteristics, making it indispensable in fields such as energy, electronics, and aerospace. For example, Zhao et al

[15]

. utilized Cr atom doping in WS₂ for the adsorption treatment of harmful gases in agricultural greenhouses, highlighting the electronic property regulation mechanism of Cr atoms on intrinsic WS₂.

In this study, first-principle density functional theory (DFT) is employed to systematically investigate the effects of Cr atom doping on the electronic structure and gas adsorption properties of C₃N₂ monolayers. The interaction mechanisms of Cr doping sites with CH₄, CO₂, and C₂N₂ molecules are revealed by calculating the adsorption energy, charge transfer, density of states (DOS), and work function. To explore the differences in the adsorption configurations of the three gases on the Cr-C₃N₂ surface and how Cr doping alters the surface charge distribution and active site properties of the C₃N₂ monolayer. The theoretical basis for the selective adsorption of multi-component gases is provided by the electronic structure modulation strategy. The results can provide theoretical guidance for the design of new gas sensors or adsorbents, and promote the development of intelligent monitoring technology for high-voltage electrical equipment.

2. Experimental Methods

All calculations on DFT are based on the MS software Dmol3 module, and the calculations are performed using a 128-core processor. The system structure optimization is performed using the PBE generalization in the generalized gradient approximation

[16, 17]

, the weak interaction correction is performed using DFT-D3

[18-20]

, and the bi-numerical basis group DNP with file version 3.5 is chosen to improve the accuracy of the calculations

[21, 22]

. The SCF convergence is set to 1.0 × 10^-5, the specific number of loops is set to 500, the hot-tail smearing effect smeaning is set to 0.005

[23, 24]

, and the size of the DIIS is set to 6 in order to accelerate the efficiency of electronic structure calculation. A 2 × 2 × 1 supercellular C₃N₂ monolayer structure was constructed, and the vacuum layer was set to 25 Å to avoid cyclic effects

[25-27]

The magnitude of adsorption energy between gas molecules and adsorption substrate is calculated as shown in Equation (1).

E_{ads} = E_{total} - (E_{surface} + E_{gas})

(1)

In In Equation (1)

E_{ads}

is the adsorption energy,

E_{total}

is the total energy of the system after adsorption,

E_{surface}

is the energy of the adsorbent

[28]

, and

E_{gas}

is the energy of the adsorbed target gas. The adsorption energy is similar to the binding energy, and the larger the absolute value is, the stronger the interaction between the two systems is when it is negative

[29]

. We expect the adsorption energy to have a suitable size to meet the subsequent sensing requirements.

In gas adsorption, transfer of charge

(Δ Q)

refers to the phenomenon of transfer and rearrangement of electrons between a gas molecule and a solid surface

[30, 31]

. The size of the transferred charge often determines the bonding between the adsorbed molecule and the adsorbent, and the formula for calculating the transferred charge is as follows:

Q_{i}^{Hirshfeld} = \int ρ_{total} (r) π_{i} (r) d r - Z_{i}

(2)

Q_{i}^{Mulliken} = \frac{1}{2} N_{i} + \sum_{j \neq i} P_{ij}

(3)

Q_{transfer} = \sum_{i} (Q_{i, final} - Q_{i, initial})

(4)

Equations (2) and (3) are the Milligan and Hashfield charge calculations, respectively. In Equation (2),

Q_{i}^{Mulliken}

N_{i}

and

P_{ij}

denote the charge of atom i, the number of atoms i and the Overlap integral between atoms i and j, respectively, and the calculation depends on the orbital overlap between them. In Equation (3)

Q_{i}^{Hirshfeld}

denotes the charge of atom i,

ρ_{tot al} (r)

is the total electron density,

π_{i} (r)

is the electron distribution function of atom i, and

Z_{i}

is the atomic number of the nucleus. Equation (4) shows the calculation formula before and after transfer charge adsorption, where

Q_{i, initial}

is the total number of charges before adsorption of the system and

Q_{i, final}

is the total number of charges after adsorption of the system, and the number of transferred charges is obtained by doing the difference. Where the positive and negative of the transfer charge represents the transfer direction.

Work function (

W_{ϕ}

) is the minimum energy required to move an electron from the Fermi level of a solid material into a vacuum

[32, 33]

. It is an important parameter to characterize the electron energy level on the surface of a material, and is calculated as:

W_{ϕ} = E_{F} - E_{0} = - \frac{1}{e} \int_{0}^{E_{F}} g (E) dE

(5)

where

E_{F}

is the Fermi energy level,

E_{0}

is the vacuum energy level, and

W_{ϕ}

is the work function. In the integral expression, e is the charge of a single electron (about 1.602×10^-19 C)

[34]

, and

g (E)

is the energy density of states, which indicates the number of available electronic states per unit energy range, depending on the structure of the material and the distribution of electronic states.

3. Results and Discussion

3.1. Effect of Cr Doping on the Structure and Electronic Properties of C₃N₂

The introduction of Cr atoms causes large changes to the microscopic surface structure as well as the electronic structure of the system. Figures 1(a) and (b) show the schematic structures of C₃N₂ and Cr-C₃N₂ monolayers, respectively. Observation reveals that C₃N₂ as a whole exhibits a symmetric circular pore-like structure, and interestingly, we find that this symmetry is not broken when Cr atoms are introduced into the system. In addition, in order to find the optimal doping sites, we have tested the doping of common alternative doping sites (N and C), both top and bridge sites, and the results show that the pore doping system has the optimal performance with a binding energy of -4.26 eV, which is also in agreement with the previous studies of many scholars

[35, 36]

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Figure 1. Density of states and structure schematic. (a) Schematic structure of C₃N₂; (b) Schematic structure of Cr-C₃N₂; (c) C₃N₂ and Cr-C₃N₂ total density of states; (d) Cr and N projected density of states.

Comparing the density of states before and after doping, the DOS near the Fermi energy level (0 eV) is significantly enhanced (with a pronounced peak), suggesting that doping of Cr atoms has led to the emergence of new electronic states of the material at the Fermi energy level. This may lead to a reduced band gap, easier electronic excitation of the material, and enhanced conductivity

[37]

, suggesting a possible transition of the material from a wide band gap semiconductor to a narrow band gap semiconductor. -7.5 ~0 eV region (near the top of the valence band), after Cr doping, the DOS is more localized near the top of the valence band, and it is not difficult to find out by observing the density of the fractional-wave states that this phenomenon originates from the hybridization of the 3d orbitals of Cr with the N-2p orbitals. In addition, the strong peaks near the Fermi energy level in the PDOS diagram indicate that the Cr-3d orbitals are directly involved in the electron transport in their vicinity, which is the main source of the enhanced conductivity of the material

[38]

. Moreover, in the valence band from -7.5 to -3 eV and the conduction band from 2.5 to 6 eV, hybridization between the N-2p orbitals and the Cr-3d orbitals occurs, suggesting the formation of N-Cr bonds.

3.2. Exploration of CH₄, CO₂ and C₂N₂ Adsorption on Cr-C₃N₂ Surface

In order to analyze the adsorption properties of the three gases on the surface of Cr-C₃N₂ monolayer membrane structure, the adsorption model of each gas was firstly established as shown in Figure 2. The calculated results show that there are significant differences in the adsorption capacities of Cr-C₃N₂ for the three gases, with the adsorption strengths in the order of C₂N₂ > CO₂ > CH₄, corresponding to adsorption energies of -2.148 eV, -0.866 eV, and -0.3045 eV, respectively. mong them, the adsorption distance of C₂N₂ was the shortest (1.933 Å) with the strongest adsorption energy, which suggesting the formation of a strong chemical interaction with the Cr active site, possibly originating from the hybridization of the N atoms in the C₂N₂ molecule with the Cr-3d orbitals (the tight adsorption configuration in the top view further supports this conclusion). In contrast, CH₄ has a larger adsorption distance (4.138 Å) and a weaker adsorption energy, suggesting that its adsorption mode is dominated by physical adsorption related to van der Waals interactions on the surface of the Cr-C₃N₂

[39]

. The adsorption behavior of CO₂ is intermediate between the two (adsorption distance of 2.302 Å), which is presumed to achieve a moderate strength of adsorption through partial charge transfer between the O atoms and the Cr sites. adsorption. In addition, the adsorption data were recorded in Table 1.

Table 1. Comparison of various calculated data for Cr-C₃N₂@X.

System (doping modification)	$W_{ϕ}$ (Ha)	E_ads(eV)	$∆ Q$ (e)	Distance (Å)	Structure
Cr-C₃N_2@CO₂	0.187	-0.866	-0.047	2.302	Figure 2(c )
Cr-C₃N_2@CH₄	0.196	-0.305	-0.004	4.138	Figure 2(b )
Cr-C₃N_2@C₂N₂	0.213	-2.148	-0.034	1.933	Figure 2(a )

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Figure 2. Schematic diagram of CH₄, CO₂, C₂N₂ adsorption structure.

Differential electron density can better analyze the nature of interfaces or interatomic interactions

[40]

, for which we plotted the total and differential electron density maps of the three adsorption models (Figure 3), in which the isosurfaces in the total electron density map are more uniformly distributed, and do not have a large color difference, and the three adsorption systems transfer charges of C₂N₂ (-0.034 e), CH₄ (-0.004 e) and CO₂ (-0.082 e). The differential electron densities show that in C₂N₂, the yellow region (electron accumulation) is concentrated between Cr and N atoms, and the blue region (electron depletion) is located around Cr atoms, suggesting that the charge is transferred from Cr to the adsorbed molecules, which may form partial ionic bonds. For CH₄, the region between the gas and the substrate has almost no significant yellow/blue region and the charge transfer is negligible, corroborating its physical adsorption properties. In the CO₂ adsorption system, the red region surrounds the lowermost C atom while the blue region extends up to the Cr atom, suggesting that Cr serves as an electron donor and the electrons are transferred from the substrate to the gas. Interestingly, however, a region with no obvious color intermingling remains between the two atoms, suggesting that CO₂ adsorption may be an interaction between chemisorption and physisorption

[41]

. Based on the above analysis, the unique electron-donor property of Cr atoms makes them exhibit selective adsorption on C₂N₂, which provides a theoretical basis for the design of efficient gas separation and sensing materials.

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Figure 3. Electron cloud density in adsorption systems. (a) C₂N₂; (b) CH₄; (c) CO₂.

3.3. Electronic Structure Reconstruction and Work Function Regulation Mechanism of Cr-C₃N₂ Gas-sensitive Interfaces

The PDOS and TDOS of Cr-C₃N₂@X (X = CO₂, CH₄, and C₂N₂) are shown in Figure 4. It should be noted that the adsorbed gases (CH₄, C₂N₂, and CO₂) significantly altered the density of states on the right-hand side of the Fermi energy level (Figure 4a-c) for Cr-C₂N₂, and the different gases induced a unique TDOS response. the TDOS peaks near the Fermi energy level for Cr-C₃N ₂@C₂N2 TDOS peaks near the Fermi energy level are significantly enhanced and new localized states appear from -2 to 0 eV, indicating that C₂N₂ adsorption induces a strong hybridization of Cr-3d with N-2p. The TDOS peaks at the Cr-C₂N₂@CO₂ Fermi energy level are slightly decreased, but new peaks appear from 2.5 to 1 eV, which corresponds to the hybridization of O-2p with Cr-3d and leads to partial charge transfer (Cr → O). A non-negligible point is that the TDOS of the system does not show symmetry after adsorption of CO₂ and CH₄, which may be related to the fact that the adsorption leads to different density distributions of spin-up (↑) and spin-down (↓) states of the Cr-3d orbitals (e.g., the spin-up↑ state is more localized near the Fermi energy level), which results in the breaking of the positive and negative symmetry of the TDOS. This asymmetry not only reflects the reconfiguration of the electronic structure, but may also suggest that the material has new functional properties (e.g., catalytically active sites or selective adsorption capacity) upon adsorption

[42]

PDOS further reveals the orbital hybridization mechanism and charge transfer pathways. In the Cr-C₃N₂@C₂N₂ system, Cr-3d, N-2p, and C-2p show strong hybridization peaks (>60% of the integral area of the overlap region) at -7.5 to -2.5 eV, suggesting that the gas strongly interacts with the substrate atoms, which is in agreement with the previous analysis. In the Cr-C₃N₂@CO₂ (Figure 4d), the O-2p orbitals and the Cr-3d orbitals show overlap phenomena in the conduction band region 2.5 to 5 eV, emphasizing the obvious charge transfer and possessing weak chemisorption characteristics. In the CH₄ system, the PDOS of H-1s (green) appears as a weak peak at -6 to -4 eV, and the overlap region with Cr-3d has a smaller area, indicating that the H atoms are not directly involved in the bonding of Cr, and may act as surface protons or adsorption sites to bridge molecules, and the gas-substrate interaction mainly The gas-substrate interaction is mainly characterized by physical adsorption

[43]

. In addition, the Cr-3d orbital PDOS of the CO₂ and CH₄ systems show asymmetric features that match those in TDOS. This suggests that after adsorption of these two gases on the substrate, there are unpaired electrons in the 3d orbitals of Cr³⁺ (d³ electronic configuration), and the density responses of the spin-up (↑) and spin-down (↓) states are different after adsorption, with the spin ↑ state of the Cr atom localized at 2 eV in Cr-C₃N₂@CO₂ and the peaks are more acute. The spin ↓ state is dispersed in a wider energy range (-2.5~0 eV) with a lower peak intensity, resulting in an asymmetric total PDOS.

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Figure 4. TDOS and PDOS for each adsorption system. (a, d) CO₂; (b, e) CH₄; (c, f) C₂N₂.

Based on the electronic density analysis discussed earlier, it is evident that the hybridization effect between the Cr-3d orbital and the N atomic orbital in the C₂N₂ gas is the most significant. This is essentially the result of the synergistic interaction between their electronic structures, energy matching, and bonding requirements. The multi-valent orbitals of Cr and the lone pair electrons of N form efficient overlap through hybridization. Additionally, the difference in electronegativity and the diversity of coordination numbers further promote the formation of hybridized orbitals. This characteristic holds significant application value in fields such as coordination chemistry.

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Figure 5. Rates of change of work function, electrostatic potential and work function before and after Cr-C₃N₂ adsorption. (a,) Cr-C₃N₂; (b) Cr-C₃N₂@CO₂; (c) Cr-C₃N₂@CH₄; (d) Cr-C₃N₂@C₂N₂; (e) Rates of change of work function.

The electrostatic potential (EP) distribution and work function (W_F) calculations systematically reveal the regulation laws of surface electron escape behavior in the Cr-C₃N₂ material after adsorbing CO₂, CH₄, and C₂N₂ gas molecules. As shown in Figures 5(a)-(d), the difference between the vacuum level and the Fermi level of the pristine Cr-C₃N₂ corresponds to a work function WF of 0.195 Ha (≈5.30 eV). After gas adsorption, the work function exhibits significant evolutionary differences: the work function of the C₂N₂ adsorption system increases substantially to 0.213 Ha (≈5.80 eV, ΔWF=+9.2%), enhancing the surface electron escape barrier. Additionally, the work functions of the CO₂ and CH₄ adsorption systems change from 0.195 Ha to 0.187 Ha (-4.2%) and 0.196 Ha (+0.51%), respectively. Notably, in the CO₂ system, O acts as an electron acceptor to acquire a small amount of electrons from Cr, which reduces the surface potential (the vacuum level rises relatively, but the amplitude is smaller than that of the Fermi level rise)

[44]

, leading to a decrease in the system work function. The slight increase in the work function of the CH₄ system may be due to the fact that the weak polarization of the gas induces an instantaneous dipole on the surface

[45]

, slightly reducing the electron density at the Cr sites, but there is no significant charge transfer (ΔQ≈0). The Fermi level rises slightly due to the minor perturbation of the substrate's electronic structure, resulting in a small increase in the work function. Based on the above comprehensive analysis, the work function enhancement effect induced by C₂N₂ adsorption indicates that Cr-C₃N₂ can serve as a work function-type sensing device for C₂N₂, as well as an oxidation-resistant coating or electrochemical catalytic interface suitable for inhibiting electron migration. This study provides a theoretical framework and design strategy for precisely regulating the electron escape characteristics of low-dimensional nitrides through molecular adsorption.

Table 2. Comparison with previous work.

Gas type

Sensing material

E_ads(eV)

Ref.

CO₂

Cr-C₃N₂

-0.866

Our work

C₂N₂

Cr-C₃N₂

-2.148

CH₄

Cr-C₃N₂

-0.305

CO₂

Pt-C₃N₂

-0.214

[

46]

C₂N₂

Pt-C₃N₂

-0.1

CH₄

Pt-C₃N₂

-0.096

Table 2 provides a detailed comparison with previous work. It is not difficult to see that after doping with Cr atoms, the adsorption characteristics of C3N2 for the three gases have undergone significant changes, and the adsorption performance of the system has increased. This also validates the necessity of our work.

4. Conclusion

This work systematically investigates the adsorption behaviors and interfacial interaction mechanisms of three typical insulation decomposition gases (CH₄, C₂N₂, and CO₂) on the surface of Cr-decorated C₃N₂ monolayer materials based on Density Functional Theory (DFT). Results show that Cr-C₃N₂ exhibits significant adsorption selectivity differences toward the three types of gases: strong chemisorption for C₂N₂ (-2.148 eV), weak chemisorption for CO₂ (-0.866 eV), and predominantly physisorption for CH₄ (-0.305 eV). By integrating charge transfer analysis, differential electron density calculations, and work function evolution studies, the bonding characteristics and electron transfer rules between gas molecules and the substrate are revealed. Specifically, C₂N₂ induces significant charge transfer (ΔQ=0.034 e) through Cr-N covalent bonding, while CO₂ adsorption primarily relies on Cr-O polar interactions. Density of states (DOS) analysis further clarifies the hybridization mechanism between Cr-3d orbitals and gas molecular orbitals, confirming strong orbital coupling in the C₂N₂ adsorption system. This research provides theoretical support for the application of novel two-dimensional nitride materials in the field of insulation fault gas detection and processing in power equipment, while deepening the understanding of microscale gas-sensing mechanisms.

Abbreviations

DFT	Density Functional Theory
Cr-C₃N₂	Cr Atom Doping Modification of C₃N₂ Base
E_ads	Adsorption Energy
E_b	System Binding Energy
ΔQ	Charge Transfer
GIS	Gas Insulated Switchgear
GIL	Gas Insulated Metal-enclosed Transmission Line
DOS	Density of States
TDOS	Total Density of States
PDOS	Partial Density of States

Author Contributions

Tao Wang: Conceptualization, Investigation, Software, Writing – original draft

Xuchu Hu: Data curation, Investigation, Methodology

Huan Yang: Formal Analysis, Software, Validation

Lei Chen: Data curation, Software, Validation

Jianjun Cao: Data curation, Methodology, Resources, Software, Writing – original draft, Writing – review & editing

Pengfei Jia: Funding acquisition, Resources, Supervision, Writing – review & editing

Yiyi Zhang: Methodology, Supervision, Visualization, Writing – original draft

Funding

This work is supposed by Technology Development Projects of Guangxi Liuzhou Special Transformer Co., Ltd., and Project for Enhancing Young and Middle-aged Teacher's Research Basis Ability in Colleges of Guangxi (Research on high precision detection of local discharge in high voltage switch cabinet based on sensing modulation and deep learning, Grant No. 2025KY0042).

Conflicts of Interest

The authors declare no conflicts of interest.

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Wang, T., Hu, X., Yang, H. Y., Chen, L., Cao, J., et al. (2025). Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing. Composite Materials, 9(1), 18-27. https://doi.org/10.11648/j.cm.20250901.12

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ACS Style

Wang, T.; Hu, X.; Yang, H. Y.; Chen, L.; Cao, J., et al. Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing. Compos. Mater. 2025, 9(1), 18-27. doi: 10.11648/j.cm.20250901.12

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AMA Style

Wang T, Hu X, Yang HY, Chen L, Cao J, et al. Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing. Compos Mater. 2025;9(1):18-27. doi: 10.11648/j.cm.20250901.12

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@article{10.11648/j.cm.20250901.12,
  author = {Tao Wang and Xuchu Hu and Huan Yang Yang and Lei Chen and Jianjun Cao and Pengfei Jia and Yiyi Zhang},
  title = {Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing
},
  journal = {Composite Materials},
  volume = {9},
  number = {1},
  pages = {18-27},
  doi = {10.11648/j.cm.20250901.12},
  url = {https://doi.org/10.11648/j.cm.20250901.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.cm.20250901.12},
  abstract = {This study uses first-principles DFT to investigate the regulatory mechanism of Cr doping on C3N2 monolayer adsorption of CH4, CO2, and C2N2. Results show Cr atoms stably incorporate into C3N2 pore sites (binding energy: -4.26 eV), altering electronic properties via Cr-3d/N-2p hybridization. Adsorption analyses reveal selective capture: C2N2 shows strong chemisorption via Cr-N covalent bonding (Eads: -2.148 eV, ΔQ: -0.034 e), CO2 moderate adsorption via Cr-O polar interactions (-0.866 eV, -0.082 e), and CH4 physical adsorption (-0.305 eV, 0.004 e). Density of states analysis clarifies hybridization mechanisms, while work function calculations show a 9.2% increase upon C2N2 adsorption, confirming its potential as a gas sensor. This work provides a novel 2D nitride design for insulation fault gas detection and advances understanding of gas-sensitive interfacial interactions.
},
 year = {2025}
}

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TY  - JOUR
T1  - Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing

AU  - Tao Wang
AU  - Xuchu Hu
AU  - Huan Yang Yang
AU  - Lei Chen
AU  - Jianjun Cao
AU  - Pengfei Jia
AU  - Yiyi Zhang
Y1  - 2025/06/23
PY  - 2025
N1  - https://doi.org/10.11648/j.cm.20250901.12
DO  - 10.11648/j.cm.20250901.12
T2  - Composite Materials
JF  - Composite Materials
JO  - Composite Materials
SP  - 18
EP  - 27
PB  - Science Publishing Group
SN  - 2994-7103
UR  - https://doi.org/10.11648/j.cm.20250901.12
AB  - This study uses first-principles DFT to investigate the regulatory mechanism of Cr doping on C3N2 monolayer adsorption of CH4, CO2, and C2N2. Results show Cr atoms stably incorporate into C3N2 pore sites (binding energy: -4.26 eV), altering electronic properties via Cr-3d/N-2p hybridization. Adsorption analyses reveal selective capture: C2N2 shows strong chemisorption via Cr-N covalent bonding (Eads: -2.148 eV, ΔQ: -0.034 e), CO2 moderate adsorption via Cr-O polar interactions (-0.866 eV, -0.082 e), and CH4 physical adsorption (-0.305 eV, 0.004 e). Density of states analysis clarifies hybridization mechanisms, while work function calculations show a 9.2% increase upon C2N2 adsorption, confirming its potential as a gas sensor. This work provides a novel 2D nitride design for insulation fault gas detection and advances understanding of gas-sensitive interfacial interactions.

VL  - 9
IS  - 1
ER  -

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Author Information

Tao Wang

Guangxi Liuzhou Special Transformer Co., Ltd., Liuzhou, China

Contact Email

http://orcid.org/0009-0008-0810-4900
Xuchu Hu

Guangxi Liuzhou Special Transformer Co., Ltd., Liuzhou, China

Contact Email

http://orcid.org/0009-0009-6612-6697
Huan Yang Yang

Guangxi Liuzhou Special Transformer Co., Ltd., Liuzhou, China

Contact Email

http://orcid.org/0009-0001-6314-7574
Lei Chen

Guangxi Liuzhou Special Transformer Co., Ltd., Liuzhou, China

Contact Email

http://orcid.org/0009-0001-6715-187X
Jianjun Cao

School of Electrical Engineering, Guangxi University, Nanning, China

Contact Email

http://orcid.org/0009-0002-5503-2635
Pengfei Jia

School of Electrical Engineering, Guangxi University, Nanning, China

Contact Email

http://orcid.org/0000-0003-2760-0068
Yiyi Zhang

School of Electrical Engineering, Guangxi University, Nanning, China

Contact Email

http://orcid.org/0000-0001-8785-126X

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Plain Text BibTeX RIS

APA Style

Wang, T., Hu, X., Yang, H. Y., Chen, L., Cao, J., et al. (2025). Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing. Composite Materials, 9(1), 18-27. https://doi.org/10.11648/j.cm.20250901.12

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ACS Style

Wang, T.; Hu, X.; Yang, H. Y.; Chen, L.; Cao, J., et al. Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing. Compos. Mater. 2025, 9(1), 18-27. doi: 10.11648/j.cm.20250901.12

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AMA Style

Wang T, Hu X, Yang HY, Chen L, Cao J, et al. Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing. Compos Mater. 2025;9(1):18-27. doi: 10.11648/j.cm.20250901.12

Copy | Download

@article{10.11648/j.cm.20250901.12,
  author = {Tao Wang and Xuchu Hu and Huan Yang Yang and Lei Chen and Jianjun Cao and Pengfei Jia and Yiyi Zhang},
  title = {Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing
},
  journal = {Composite Materials},
  volume = {9},
  number = {1},
  pages = {18-27},
  doi = {10.11648/j.cm.20250901.12},
  url = {https://doi.org/10.11648/j.cm.20250901.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.cm.20250901.12},
  abstract = {This study uses first-principles DFT to investigate the regulatory mechanism of Cr doping on C3N2 monolayer adsorption of CH4, CO2, and C2N2. Results show Cr atoms stably incorporate into C3N2 pore sites (binding energy: -4.26 eV), altering electronic properties via Cr-3d/N-2p hybridization. Adsorption analyses reveal selective capture: C2N2 shows strong chemisorption via Cr-N covalent bonding (Eads: -2.148 eV, ΔQ: -0.034 e), CO2 moderate adsorption via Cr-O polar interactions (-0.866 eV, -0.082 e), and CH4 physical adsorption (-0.305 eV, 0.004 e). Density of states analysis clarifies hybridization mechanisms, while work function calculations show a 9.2% increase upon C2N2 adsorption, confirming its potential as a gas sensor. This work provides a novel 2D nitride design for insulation fault gas detection and advances understanding of gas-sensitive interfacial interactions.
},
 year = {2025}
}

Copy | Download

TY  - JOUR
T1  - Orbital Hybridation-Driven Selective Adsorption in Cr-Doped C3N2 Monolayers: A DFT Exploration for High-Performance Insulating Gas Sensing

AU  - Tao Wang
AU  - Xuchu Hu
AU  - Huan Yang Yang
AU  - Lei Chen
AU  - Jianjun Cao
AU  - Pengfei Jia
AU  - Yiyi Zhang
Y1  - 2025/06/23
PY  - 2025
N1  - https://doi.org/10.11648/j.cm.20250901.12
DO  - 10.11648/j.cm.20250901.12
T2  - Composite Materials
JF  - Composite Materials
JO  - Composite Materials
SP  - 18
EP  - 27
PB  - Science Publishing Group
SN  - 2994-7103
UR  - https://doi.org/10.11648/j.cm.20250901.12
AB  - This study uses first-principles DFT to investigate the regulatory mechanism of Cr doping on C3N2 monolayer adsorption of CH4, CO2, and C2N2. Results show Cr atoms stably incorporate into C3N2 pore sites (binding energy: -4.26 eV), altering electronic properties via Cr-3d/N-2p hybridization. Adsorption analyses reveal selective capture: C2N2 shows strong chemisorption via Cr-N covalent bonding (Eads: -2.148 eV, ΔQ: -0.034 e), CO2 moderate adsorption via Cr-O polar interactions (-0.866 eV, -0.082 e), and CH4 physical adsorption (-0.305 eV, 0.004 e). Density of states analysis clarifies hybridization mechanisms, while work function calculations show a 9.2% increase upon C2N2 adsorption, confirming its potential as a gas sensor. This work provides a novel 2D nitride design for insulation fault gas detection and advances understanding of gas-sensitive interfacial interactions.

VL  - 9
IS  - 1
ER  -

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