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

2021 ◽  
pp. 101054
Author(s):  
Shimeles Shumi Raya ◽  
Abu Saad Ansari ◽  
Bonggeun Shong
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Gas Molecules

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

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...

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

2019 ◽  
Vol 4 (36) ◽  
pp. 10928-10933 ◽  
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

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

2020 ◽  
Vol 44 (22) ◽  
pp. 9377-9381 ◽  
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.

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

Vacuum ◽  
2020 ◽  
Vol 175 ◽  
pp. 109293 ◽  
Author(s):  
Kaifei Bai ◽  
Zhen Cui ◽  
Enling Li ◽  
Yingchun Ding ◽  
Jiangshan Zheng ◽  
...  
Keyword(s):  
First Principles ◽  
Group Iii ◽  
First Principles Study ◽  
Gas Molecules

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

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.

Adsorption of gas molecules on Cu impurities embedded monolayer MoS 2 : A first- principles study

2016 ◽  
Vol 382 ◽  
pp. 280-287 ◽  
Author(s):  
B. Zhao ◽  
C.Y. Li ◽  
L.L. Liu ◽  
B. Zhou ◽  
Q.K. Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Gas Molecules

A first-principles study of gas adsorption on germanene

2014 ◽  
Vol 16 (41) ◽  
pp. 22495-22498 ◽  
Author(s):  
Wenqi Xia ◽  
Wei Hu ◽  
Zhenyu Li ◽  
Jinlong Yang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Gas Adsorption ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules

The adsorption of common gas molecules (N2, CO, CO2, H2O, NH3, NO, NO2, and O2) on germanene is studied with density functional theory.

Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: A first principles study

2019 ◽  
Vol 494 ◽  
pp. 817-828 ◽  
Author(s):  
M.S.M. Shukri ◽  
M.N.S. Saimin ◽  
M.K. Yaakob ◽  
M.Z.A. Yahya ◽  
M.F.M. Taib
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Structural And Electronic Properties ◽  
Gas Molecules
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