scholarly journals Thermodynamics of the formation of surface PtO2 stripes on Pt(111) in the absence of subsurface oxygen

2020 ◽  
Vol 22 (19) ◽  
pp. 10634-10640 ◽  
Author(s):  
Selwyn Hanselman ◽  
Ian T. McCrum ◽  
Marcel J. Rost ◽  
Marc T. M. Koper
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Oxidation ◽  
Functional Theory ◽  
Subsurface Oxygen ◽  
Atomistic Thermodynamics

This paper examines the thermodynamics of PtO2 stripes formed as intermediates of Pt(111) surface oxidation as a function of the degree of dilation parallel to the stripes, using density functional theory and atomistic thermodynamics.

scholarly journals InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory

ACS Omega ◽  
2021 ◽  
Author(s):  
Isaac Azahel Ruiz Alvarado ◽  
Marsel Karmo ◽  
Erich Runge ◽  
Wolf Gero Schmidt
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Oxidation ◽  
Functional Theory

High coverage adsorption and co-adsorption of CO and H2 on Ru(0001) from DFT and thermodynamics

2015 ◽  
Vol 17 (29) ◽  
pp. 19446-19456 ◽  
Author(s):  
Peng Zhao ◽  
Yurong He ◽  
Dong-Bo Cao ◽  
Xiaodong Wen ◽  
Hongwei Xiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
High Coverage ◽  
Functional Theory ◽  
Adsorption Of Co ◽  
Atomistic Thermodynamics

The adsorption and co-adsorption of CO and H2 at different coverages on p(4 × 4) Ru(0001) have been computed using periodic density functional theory (GGA-RPBE) and 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.

scholarly journals Near Surface Stoichiometry in UO2: A Density Functional Theory Study

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Jianguo Yu ◽  
Billy Valderrama ◽  
Hunter B. Henderson ◽  
Michele V. Manuel ◽  
Todd Allen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Experimental Studies ◽  
Surface Relaxation ◽  
Oxygen Stoichiometry ◽  
Defect Model ◽  
Functional Theory ◽  
Near Surface ◽  
Oxygen Conditions ◽  
Atomistic Thermodynamics

The mechanisms of oxygen stoichiometry variation in UO2at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO2have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2prefers to be hypostoichiometric, although the surface is near-stoichiometric.

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.

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.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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