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.

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

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.

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.

First‐principles study on the methane adsorption properties by Ti‐modified graphyne

2021 ◽  
Author(s):  
Wenhui Xu ◽  
Yuhong Chen ◽  
Yingjie Zhao ◽  
Meiling Zhang ◽  
Ranran Tian ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
Methane Adsorption ◽  
First Principles Study

scholarly journals NO gas adsorption properties of MoS2 from monolayer to trilayer: a first-principles study

2021 ◽  
Vol 8 (1) ◽  
pp. 015024
Author(s):  
Zhaohua Wang ◽  
Yanni Zhang ◽  
Yanbing Ren ◽  
Miaomiao Wang ◽  
Zhiyong Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Gas Adsorption ◽  
Adsorption Properties ◽  
First Principles Study

Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

2020 ◽  
Vol 3 (6) ◽  
pp. 2000035 ◽  
Author(s):  
Yingjie Zhao ◽  
Yuhong Chen ◽  
Mingxia Song ◽  
Xiaocong Liu ◽  
Wenhui Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
Methane Adsorption ◽  
First Principles Study ◽  
Modified Graphene
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