scholarly journals 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 ◽  
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.

Adsorption behaviors and crystal structure of AlN films on TiN (001) surfaces by first-principles study

2021 ◽  
pp. 106804
Author(s):  
Zhuoliang Zou ◽  
Zukang Mo ◽  
Huan He ◽  
Xiaoming Shen ◽  
Yuechun Fu
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Study ◽  
Adsorption Behaviors

Repairing single and double atomic vacancies in a C3N monolayer with CO or NO molecules: a first-principles study

2018 ◽  
Vol 20 (19) ◽  
pp. 13517-13527 ◽  
Author(s):  
Dongwei Ma ◽  
Jing Zhang ◽  
Yanan Tang ◽  
Zhaoming Fu ◽  
Zongxian Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Magnetic Property ◽  
First Principles ◽  
Chemical Activity ◽  
First Principles Calculation ◽  
First Principles Study ◽  
C And N

Using the first-principles calculation, it is found that the electronic structure, magnetic property and chemical activity of the C3N monolayer can be significantly changed by the C and N single vacancies. Thus, we explored the repairing of the C and N single vacancies in the C3N monolayer by the CO or NO molecules.

Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

2021 ◽  
Author(s):  
Hong Shen ◽  
Riyi Yang ◽  
Kun Xie ◽  
Zhiyuan Yu ◽  
Yuxiang Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

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

2020 ◽  
Vol 739 ◽  
pp. 137035 ◽  
Author(s):  
Xiaocong Liu ◽  
Yuhong Chen ◽  
Meiling Zhang ◽  
Cairong Zhang
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
First Principles Study

First-principles study of borohydride adsorption properties on osmium nanoparticles and surfaces: understanding the effects of facets, size and local sites

2014 ◽  
Vol 4 (5) ◽  
pp. 1301-1312 ◽  
Author(s):  
Mary Clare Sison Escaño ◽  
Ryan Lacdao Arevalo ◽  
Előd Gyenge ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
Dft Study ◽  
First Principles Study

The first DFT study of borohydride interaction with Os nanoparticles/surfaces, elucidating the effects of facets, size and local sites, is presented.

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

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.

Sign in / Sign up

Export Citation Format

Share Document