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.

Dissociative adsorption of O2 on strained Pt(111)

2018 ◽  
Vol 20 (26) ◽  
pp. 17927-17933 ◽  
Author(s):  
Tiantian Xue ◽  
Chao Wu ◽  
Xiangdong Ding ◽  
Jun Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of O2 and the adsorption of O* adatoms over strained Pt(111) surfaces have been systematically studied using density functional theory calculations.

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.

Insights from Density Functional Theory Calculations into the Effects of the Adsorption and Dissociation of Water on the Surface Properties of Zinc Diphosphide (ZnP2) Nanocrystals

2021 ◽  
Author(s):  
Barbara Farkas ◽  
Aleksandar Zivkovic ◽  
Veikko Uahengo ◽  
Nelson Yaw Dzade ◽  
Nora Henriette De Leeuw
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Surface Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Zinc Diphosphide ◽  
Adsorption And Dissociation

Zinc phosphides (ZnP2 and Zn3P2) are emerging absorber materials for photovoltaic applications owing to their abundancy and non-toxic nature. Herein, we provide a comprehensive characterisation of the surface structure, composition,...

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

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