Coverage dependent structure and energy of water dissociative adsorption on clean and O-pre-covered Ni (100) and Ni(110)

2019 ◽  
Vol 9 (17) ◽  
pp. 4725-4743 ◽  
Author(s):  
Ling Zhu ◽  
Chunli Liu ◽  
Xiaodong Wen ◽  
Yong-Wang Li ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Atomistic Thermodynamics

H2O dissociative adsorption on clean and O pre-covered Ni(100) and Ni(110) surfaces has been computed systematically on the basis of periodic density functional theory and ab initio atomistic thermodynamics.

Coverage dependent water dissociative adsorption on Fe(110) from DFT computation

2015 ◽  
Vol 17 (14) ◽  
pp. 8811-8821 ◽  
Author(s):  
Shaoli Liu ◽  
Xinxin Tian ◽  
Tao Wang ◽  
Xiaodong Wen ◽  
Yong-Wang Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Atomistic Thermodynamics ◽  
Adsorption And Dissociation

Using density functional theory calculations and ab initio atomistic thermodynamics, H2O adsorption and dissociation on the Fe(110) p(4 × 4) surface at different coverages have been computed.

Molecular or dissociative adsorption of water on clean and oxygen pre-covered Ni(111) surfaces

2019 ◽  
Vol 9 (1) ◽  
pp. 199-212 ◽  
Author(s):  
Ling Zhu ◽  
Chunli Liu ◽  
Xiaodong Wen ◽  
Yong-Wang Li ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Water Adsorption ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Atomistic Thermodynamics ◽  
Adsorption And Dissociation

Water adsorption and dissociation on clean and oxygen pre-covered Ni(111) surfaces have been computed systematically by using density functional theory and ab initio atomistic thermodynamics.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

Density functional theory study into H2O dissociative adsorption on the Fe5C2(010) surface

2013 ◽  
Vol 468 ◽  
pp. 370-383 ◽  
Author(s):  
Rui Gao ◽  
Dong-Bo Cao ◽  
Shaoli Liu ◽  
Yong Yang ◽  
Yong-Wang Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory
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