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

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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Probing cyanogen chloride gas molecules using blue phosphorene nanosheets based on adsorption properties: A first-principles study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2019.01.013 ◽

2019 ◽

Vol 1150 ◽

pp. 63-70 ◽

Cited By ~ 25

Author(s):

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Adsorption Properties ◽

First Principles Study ◽

Cyanogen Chloride ◽

Gas Molecules ◽

Blue Phosphorene

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First Principle Research on Ga Rich GaAs0.5P0.5(001) β2(4×2) and As(P) rich β2(2×4) Reconstruction Surfaces With and Without Cs Adsorption

10.21203/rs.3.rs-265102/v1 ◽

2021 ◽

Author(s):

Siyi He ◽

Mingzhu Yang ◽

Shixin Pei

Keyword(s):

Dipole Moments ◽

Mulliken Charge ◽

First Principle ◽

Surface Work ◽

Exothermic Process ◽

Charge Analysis ◽

Average Variation ◽

Topmost Layer ◽

Work Functions ◽

Adsorption Energies

Abstract Based on first principle calculations, Ga rich and As(P) rich clean GaAs0.5P0.5(001) reconstruction surfaces and adsorbed surfaces with 0.125ML coverage of Cs at different sites are researched. Formation energy of Ga rich GaAs0.5P0.5(001) β2(4×2) reconstruction surface is smaller than that of As(P) rich one, and the work functions of Ga rich β 2 (4×2) and As(P) rich β2(2×4) surfaces are 4.657 eV and 5.187 eV, respectively. The adsorption energies of Cs adatoms on both surfaces are negative, showing that Cs adsorption is a stable exothermic process. The work functions of two surfaces both decrease after Cs adsorption, and the average variation of As(P) rich β2(2×4) surface is larger. Mulliken charge analysis shows that Cs adatoms transfer electrons to GaAsP substrate, resulting in Cs-GaAsP dioples which lower the work functions. When Cs atoms are located at D 2 of Ga rich surface and D 2 ' of As(P) rich surface, work function values of the two reconstruction surfaces reach the minimums, which are 2.834eV and 2.859eV, respectively. By calculating dipole moments, it can be found that Cs adatoms on the topmost layer form larger effective dipole moments with GaAsP substrate than the Cs atoms located in the trench.

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Adsorption of gas molecules on graphene, silicene, and germanene: A comparative first-principles study

Surfaces and Interfaces ◽

10.1016/j.surfin.2021.101054 ◽

2021 ◽

pp. 101054

Author(s):

Shimeles Shumi Raya ◽

Abu Saad Ansari ◽

Bonggeun Shong

Keyword(s):

First Principles ◽

First Principles Study ◽

Gas Molecules

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Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

New Journal of Chemistry ◽

10.1039/d1nj01705e ◽

2021 ◽

Author(s):

Lanjuan Zhou ◽

Sujing Yu ◽

Yan Yang ◽

Qi Li ◽

Tingting Li ◽

...

Keyword(s):

Density Functional Theory ◽

Noble Metal ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Gas Sensing ◽

Functional Theory ◽

First Principles Study ◽

Gas Molecules ◽

Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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First‐Principles Study of Interaction of Bismuthene with Small Gas Molecules

ChemistrySelect ◽

10.1002/slct.201903002 ◽

2019 ◽

Vol 4 (36) ◽

pp. 10928-10933 ◽

Cited By ~ 5

Author(s):

Salavat Kh. Khadiullin ◽

Andrey A. Kistanov ◽

Svetlana V. Ustiuzhanina ◽

Artur R. Davletshin ◽

Kun Zhou ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Gas Molecules

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The first-principles study of the adsorption of NH3, NO, and NO2 gas molecules on InSe-like phosphorus carbide

New Journal of Chemistry ◽

10.1039/d0nj01612h ◽

2020 ◽

Vol 44 (22) ◽

pp. 9377-9381 ◽

Cited By ~ 1

Author(s):

Andrey A. Kistanov

Keyword(s):

Gas Sensors ◽

First Principles ◽

Room Temperature ◽

First Principles Study ◽

Gas Molecules

Novel γ-PC is a promising reversible material for room-temperature gas sensors.

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Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study

Chemical Physics Letters ◽

10.1016/j.cplett.2019.137035 ◽

2020 ◽

Vol 739 ◽

pp. 137035 ◽

Cited By ~ 1

Author(s):

Xiaocong Liu ◽

Yuhong Chen ◽

Meiling Zhang ◽

Cairong Zhang

Keyword(s):

First Principles ◽

Adsorption Properties ◽

First Principles Study

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Adsorption of gas molecules on group III atoms adsorbed g-C3N4: A first-principles study

Vacuum ◽

10.1016/j.vacuum.2020.109293 ◽

2020 ◽

Vol 175 ◽

pp. 109293 ◽

Cited By ~ 10

Author(s):

Kaifei Bai ◽

Zhen Cui ◽

Enling Li ◽

Yingchun Ding ◽

Jiangshan Zheng ◽

...

Keyword(s):

First Principles ◽

Group Iii ◽

First Principles Study ◽

Gas Molecules

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A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne

Physics Letters A ◽

10.1016/j.physleta.2020.126332 ◽

2020 ◽

Vol 384 (16) ◽

pp. 126332

Author(s):

Mingxia Song ◽

Yuhong Chen ◽

Xiaocong Liu ◽

Wenhui Xu ◽

Yingjie Zhao ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Molecule Adsorption ◽

Gas Molecule

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First-principles study of the adsorption behaviors of Li atoms and LiF on the CFx (x = 1.0, 0.9, 0.8, 0.5, ∼0.0) surface

RSC Advances ◽

10.1039/d0ra03635h ◽

2020 ◽

Vol 10 (53) ◽

pp. 31881-31888

Author(s):

Rujing Fan ◽

Biao Yang ◽

Zhiwei Li ◽

Dandan Ma ◽

Wendong Yuan ◽

...

Keyword(s):

First Principles ◽

Adsorption Properties ◽

First Principles Calculation ◽

First Principles Study ◽

Adsorption Behaviors

Based on first principles calculation, the adsorption properties of Li atoms and LiF molecules on the fluorographene (CFx) surface with different F/C ratio (x = 1.0, 0.9, 0.8, 0.5 and ∼0.0) have been studied in the present work.

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