First-Principles Investigation of the Adsorption Behaviors of CH2O on BN, AlN, GaN, InN, BP, and P Monolayers

CH2O is a common toxic gas molecule that can cause asthma and dermatitis in humans. In this study the adsorption behaviors of the CH2O adsorbed on the boron nitride (BN), aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN), boron phosphide (BP), and phosphorus (P) monolayers were investigated using the first-principles method, and potential materials that could be used for detecting CH2O were identified. The gas adsorption energies, charge transfers and electronic properties of the gas adsorption systems have been calculated to study the gas adsorption behaviors of CH2O on these single-layer materials. The electronic characteristics of these materials, except for the BP monolayer, were observed to change after CH2O adsorption. For CH2O on the BN, GaN, BP, and P surfaces, the gas adsorption behaviors were considered to follow a physical trend, whereas CH2O was chemically adsorbed on the AlN and InN monolayers. Given their large gas adsorption energies and high charge transfers, the AlN, GaN, and InN monolayers are potential materials for CH2O detection using the charge transfer mechanism.

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A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene

Advances in Condensed Matter Physics ◽

10.1155/2021/3760631 ◽

2021 ◽

Vol 2021 ◽

pp. 1-10

Author(s):

Xinmao Qin ◽

Wanjun Yan ◽

Dongxiang Li ◽

Zhongzheng Zhang ◽

Shaobo Chen

Keyword(s):

First Principles ◽

Adsorption Properties ◽

Mulliken Charge ◽

Valley Bottom ◽

First Principles Study ◽

Surface Work ◽

Gas Molecule ◽

Gas Molecules ◽

Work Functions ◽

Adsorption Energies

A first-principles study was performed to investigate the adsorption properties of gas molecules (CO, CO2, NO, and NO2) on carbon- (C-), nitrogen- (N-), and oxygen-doped (O) borophene. The adsorption energies, adsorption configurations, Mulliken charge population, surface work functions, and density of states (DOS) of the most stable doped borophene/gas-molecule configurations were calculated, and the interaction mechanisms between the gas molecules and the doped borophene were further analyzed. The results indicated that most of the gas molecules exhibited strong chemisorption at the VB site (the center of valley bottom B–B bond) of the doped borophene (compared to pristine borophene). Electronic property analysis of the C-doped borophene/CO2 and the NO2 adsorption system revealed that there were numerous charge transfers from the C-doped borophene to the CO2 and NO2 molecules. This indicated that C-doped borophene was an electron donor, and the CO2 and NO2 molecules served as electron acceptors. In contrast to variations in the adsorption energies, electronic properties, and surface work functions of the different gas, C-, N-, and O-doped borophene adsorption systems, we concluded that the C-, N-, and O-doped borophene materials will improve the sensitivity of CO, CO2, and NO2 molecule; this improvement of adsorption properties indicated that C-, N-, and O-doped borophene materials are excellent candidates for surface work functions transistor to detect gas molecules.

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First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al60N60 Nanoclusters

Nanomaterials ◽

10.3390/nano10112156 ◽

2020 ◽

Vol 10 (11) ◽

pp. 2156 ◽

Cited By ~ 1

Author(s):

Qi Liang ◽

Xi Nie ◽

Wenzheng Du ◽

Pengju Zhang ◽

Lin Wan ◽

...

Keyword(s):

First Principles ◽

Gas Adsorption ◽

Energy Gap ◽

Theoretical Work ◽

Change Rate ◽

Adsorption Characteristics ◽

Gas Molecule ◽

Hazardous Gases ◽

Gas Molecules ◽

Hazardous Gas

In this work, we use the first-principles method to study in details the characteristics of the adsorption of hazardous NO2, NO, CO2, CO and SO2 gas molecules by pure and heteroatom (Ti, Si, Mn) modified Al60N60 nanoclusters. It is found that the pure Al60N60 cluster is not sensitive to CO. When NO2, NO, CO2, CO and SO2 are adsorbed on Al60N60 cluster’stop.b, edge.ap, edge.ah, edge.ap andedge.ah sites respectively, the obtained configuration is the most stable for each gas. Ti, Si and Mn atoms prefer to stay on the top sites of Al60N60 cluster when these heteroatoms are used to modify the pure clusters. The adsorption characteristics of above hazardous gas molecules on these hetero-atom modified nanoclusters are also revealed. It is found that when Ti-Al60N60 cluster adsorbs CO and SO2, the energy gap decreases sharply and the change rate of gap is 62% and 50%, respectively. The Ti-modified Al60N60 improves the adsorption sensitivity of the cluster to CO and SO2. This theoretical work is proposed to predict and understand the basic adsorption characteristics of AlN-based nanoclusters for hazardous gases, which will help and guide researchers to design better nanomaterials for gas adsorption or detection.

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Realization of a p–n junction in a single layer boron-phosphide

Physical Chemistry Chemical Physics ◽

10.1039/c5cp00414d ◽

2015 ◽

Vol 17 (19) ◽

pp. 13013-13020 ◽

Cited By ~ 68

Author(s):

Deniz Çakır ◽

Deniz Kecik ◽

Hasan Sahin ◽

Engin Durgun ◽

Francois M. Peeters

Keyword(s):

Electronic Properties ◽

First Principles ◽

Mechanical Stability ◽

Single Layer ◽

First Principles Calculations ◽

Promising Candidate ◽

Boron Phosphide

First-principles calculations indicate that due to its mechanical stability and promising electronic properties, boron-phosphide monolayer would be a promising candidate for application in a p–n junction.

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Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Molecules ◽

10.3390/molecules25122726 ◽

2020 ◽

Vol 25 (12) ◽

pp. 2726

Author(s):

Zhang Yang ◽

Zhao Fengqi ◽

Xu Siyu ◽

Yang Fusheng ◽

Yao Ergang ◽

...

Keyword(s):

Charge Transfer ◽

Nitro Group ◽

First Principles ◽

Energetic Materials ◽

Crystal Surface ◽

Metal Hydrides ◽

Chemical Adsorption ◽

Adsorption Energies ◽

Decomposition Properties ◽

Energetic Systems

Metal hydrides are regarded as promising hydrogen-supplying fuel for energetic materials while CL-20 (Hexanitrohexaazaisowurtzitane) and FOX-7 (1,1-Diamino-2,2-dinitroethylene) are typical principal components commonly used in energetic materials. Hence, it is interesting to explore the interactions between them for development of new energetic systems. In this paper, the adsorption and decomposition of CL-20 or FOX-7 molecules on the MgH2 (110) crystal surface were investigated by employing the First-Principles. In total, 18 adsorption configurations for CL-20/MgH2 (110) and 12 adsorption configurations for FOX-7/MgH2 (110) were considered. The geometric parameters for the configurations, adsorption energies, charge transfer, density of states, and decomposition mechanism were obtained and analyzed. In most of the configurations, chemical adsorption will occur. Moreover, the orientation of the nitro-group in CL-20 or FOX-7 with regard to the MgH2 (110) surface plays an important role on whether and how the energetic molecule decomposes. The adsorption and decomposition of CL-20 or FOX-7 on MgH2 could be attributed to the strong charge transfer between Mg atoms in the first layer of MgH2 (110) surface and oxygen as well as nitrogen atoms in the nitro-group of CL-20 or FOX-7 molecules.

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First-principles study of nitrogen and carbon monoxide adsorptions on silicene

International Journal of Modern Physics B ◽

10.1142/s0217979216501769 ◽

2016 ◽

Vol 30 (25) ◽

pp. 1650176 ◽

Cited By ~ 4

Author(s):

Shuying Zhong ◽

Fanghua Ning ◽

Fengya Rao ◽

Xueling Lei ◽

Musheng Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Charge Transfer ◽

First Principles ◽

Density Functional ◽

Co Adsorption ◽

Functional Theory ◽

The Density Functional Theory ◽

Adsorption Energies ◽

Charge Calculations

Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

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Gas Sensing of Monolayer GeSe: A First-Principles Study

NANO ◽

10.1142/s1793292019501315 ◽

2019 ◽

Vol 14 (10) ◽

pp. 1950131

Author(s):

Qinqin Zhuang ◽

Weihuang Yang ◽

Wei Lin ◽

Linxi Dong ◽

Changjie Zhou

Keyword(s):

Charge Transfer ◽

First Principles ◽

Gas Sensing ◽

Promising Candidate ◽

Densities Of States ◽

Paramagnetic Molecules ◽

Orbital Mixing ◽

Gas Molecules ◽

Adsorption Energies ◽

Transfer Mechanisms

The adsorption of various gas molecules (H2, H2O, CO, NH3, NO and NO[Formula: see text] on monolayer GeSe were investigated by first-principles calculations. The most stable configurations, the adsorption energies, and the amounts of charge transfer were determined. Owing to the appropriate adsorption energies and the non-negligible charge transfers, monolayer GeSe could be a promising candidate as a sensor for NH3, CO, NO and NO2. According to the band structures of the H2O, CO, NH3, NO and NO2 adsorbed systems, the reductions of the bandgaps are caused by the orbital hybridizations between the gas molecules and the underlying GeSe. The partial densities of states reveal the degrees of these orbital hybridizations. The mechanisms of charge transfer are discussed in the light of both traditional and orbital mixing charge transfer theories. The charge transfer of the paramagnetic molecules NO and NO2 could be governed by both charge transfer mechanisms, while for the other gas molecules H2, H2O, CO and NH3, it was most likely determined by the mixing of the HOMO or LUMO with the GeSe orbitals.

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Research on electronic structure and optical characteristic of S-adsorbed 3C–SiC

Modern Physics Letters B ◽

10.1142/s0217984920503728 ◽

2020 ◽

Vol 34 (32) ◽

pp. 2050372

Author(s):

Xuefeng Lu ◽

Zhihong Cui ◽

Xin Guo ◽

Junqiang Ren ◽

Hongtao Xue ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Energy Levels ◽

Dielectric Materials ◽

First Principles Calculation ◽

Ultraviolet Region ◽

Adsorption System ◽

Adsorption Energies ◽

Insight Into ◽

Adsorption Systems

An insight into electronic structure and optical feature of S-adsorbed 3C–SiC (111) surface is carried out employing first-principles calculation. It is found that the [Formula: see text] and B position systems with adsorption energies of 3.880 and 3.895, respectively, are relatively stable compared to the [Formula: see text] and C systems. Impurity energy levels are present near Fermi level in C and [Formula: see text] position adsorption systems and the band-gap decreases obviously in the two systems. A raindrop-like electron cloud of S atom can be observed in [Formula: see text] adsorption system and the order of the chemical bond strength in the adsorption system is [Formula: see text]. The B and [Formula: see text] adsorption systems have good light permeability in the visible and infrared regions, while the C and [Formula: see text] adsorption systems are relatively suitable as dielectric materials and have high service life when they as devices in the ultraviolet region.

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Study on the mechanism of water transport near the surface of pristine and nitrogen-doped β-graphyne

International Journal of Modern Physics B ◽

10.1142/s0217979221501526 ◽

2021 ◽

pp. 2150152

Author(s):

Haifeng Nan ◽

Xinghua Zhu ◽

Ke Chu ◽

Zhibin Lu

Keyword(s):

Charge Transfer ◽

Water Transport ◽

First Principles ◽

Theoretical Basis ◽

Transport Mechanism ◽

Single Layer ◽

Water Molecules ◽

First Principles Calculations ◽

Transport Pathway ◽

Nitrogen Doped

The transport mechanism of water molecules on the surface of single-layer [Formula: see text]-graphyne is investigated from the first-principles calculations. The result indicates that when water molecules are adsorbed in different stances, their corresponding transport paths are different. When N atoms are doped with sp carbon atoms, the transport pathway of water molecules is opposite to that of intrinsic [Formula: see text]-graphyne, which is due to the charge transfer between atoms. Consequently, this study is conducive to understand the mechanism of nanoscale water transport on the graphyne surface and provides a theoretical basis for exploring the interaction between water and graphyne.

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Metal/graphene heterobilayers as hydrogen evolution reaction cathodes: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07725h ◽

2019 ◽

Vol 21 (8) ◽

pp. 4594-4599 ◽

Cited By ~ 3

Author(s):

Gang Zhou

Keyword(s):

Charge Transfer ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Single Layer ◽

Interaction Region ◽

First Principles Study

Rh atoms in the interaction region facilitate hydrogen evolution reaction, whereas others in the deformation and transition regions do not, due to the interlayer charge transfer between single-layer Rh sheet and graphene.

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First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2

Nanomaterials ◽

10.3390/nano11051267 ◽

2021 ◽

Vol 11 (5) ◽

pp. 1267

Author(s):

Ruochen Peng ◽

Qu Zhou ◽

Wen Zeng

Keyword(s):

Gas Sensor ◽

First Principles ◽

Gas Adsorption ◽

Binding Energies ◽

Sensing Mechanism ◽

Toxic Gases ◽

Application Potential ◽

Toxic Gas ◽

No2 Adsorption ◽

Adsorption Systems

The adsorption and sensing behavior of three typical industrial toxic gases NO, NO2 and SO2 by the Pd modified C3N monolayer were studied in this work on the basic first principles theory. Meanwhile, the feasibility of using the Pd doped C3N monolayer (Pd-C3N) as a sensor and adsorbent for industrial toxic gases was discussed. First, the binding energies of two doping systems were compared when Pd was doped in the N-vacancy and C-vacancy sites of C3N to choose the more stable doping structure. The result shows that the doping system is more stable when Pd is doped in the N-vacancy site. Then, on the basis of the more stable doping model, the adsorption process of NO, NO2 and SO2 by the Pd-C3N monolayer was simulated. Observing the three gases adsorption systems, it can be found that the gas molecules are all deformed, the adsorption energy (Ead) and charge transfer (QT) of three adsorption systems are relatively large, especially in the NO2 adsorption system. This result suggests that the adsorption of the three gases on Pd-C3N belongs to chemisorption. The above conclusions can be further confirmed by subsequent deformable charge density (DCD) and density of state (DOS) analysis. Besides, through analyzing the band structure, the change in electrical conductivity of Pd-C3N after gas adsorption was studied, and the sensing mechanism of the resistive Pd-C3N toxic gas sensor was obtained. The favorable adsorption properties and sensing mechanism indicate that the toxic gas sensor and adsorbent prepared by Pd-C3N have great application potential. Our work may provide some guidance for the application of a new resistive sensor and gas adsorbent Pd-C3N in the field of toxic gas monitoring and adsorption.

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