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 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.

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 Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations

2021 ◽  
Author(s):  
Thomas Joseph ◽  
Mahdi Ghorbani-Asl ◽  
Matthias Batzill ◽  
Arkady V Krasheninnikov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Dissociation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

scholarly journals Adsorption and dissociation of H2O monomer on ceria(111): Density functional theory calculations

2020 ◽  
Vol 34 (24) ◽  
pp. 2050254 ◽  
Author(s):  
Shuangxi Wang ◽  
Ping Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Adsorption And Dissociation ◽  
Reduced Surface

The adsorption properties of isolated H2O molecule on stoichiometric and reduced ceria(111) surfaces are theoretically investigated by first-principles calculations and molecular dynamics simulations. We find that the most stable adsorption configurations form two hydrogen bonds between the adsorbate and substrate. The water molecule is very inert on the stoichiometric surface unless up to a high temperature of 600 K. For the reduced surface, we find that the oxygen vacancy enhances the interaction. Moreover, simulations at low temperature of 100 K confirm that it is facilitated for water to dissociate into H and OH species.

DENSITY FUNCTIONAL THEORY STUDY OF Na ON Al(111) AND O ON Ru(0001)

1996 ◽  
Vol 03 (04) ◽  
pp. 1567-1577 ◽  
Author(s):  
C. STAMPFL
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Gradient Corrections ◽  
Saturation Coverage ◽  
The Stability ◽  
Adsorption Systems

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established and, based on recent calculations using gradient corrections, it has been shown that it also describes well the dissociative adsorption of molecules at surfaces — admittedly, however, the database for reactions at surfaces is still somewhat small. In this paper the power of density functional theory calculations is demonstrated through investigations for two different adsorption systems, namely one with a strongly electropositive adsorbate [Na on Al(111)] and one with a strongly electronegative adsorbate [O on Ru(0001)]. In each case, new hitherto unexpected adsorbate phases have been predicted by the theory: for Na on Al(111) the stability of a “four-layer” surface alloy was identified while for O on Ru(0001) it was predicted that the formation of a (1×1)-O adlayer should be possible which implies that the apparent saturation coverage of Θo=1/2 is due to kinetic hindering.

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.

Density functional theory periodic slab calculations of adsorption and dissociation of H2O on the Cu2O(110):CuO surface

2013 ◽  
Vol 91 (12) ◽  
pp. 1101-1106 ◽  
Author(s):  
Sherin A. Saraireh ◽  
Mohammednoor Altarawneh
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Water Molecule ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Environmental Applications ◽  
Functional Theory ◽  
Adsorption And Dissociation

Interaction of water with Cu2O has many prominent industrial and environmental applications. This study represents detailed density-functional theory calculations investigating the adsorption of a water molecule on a Cu2O(110):CuO surface; one of the two most stable Cu2O surfaces under practical catalytic conditions of temperatures and pressures. We report herein structural geometries and binding energies for all plausible molecular and dissociative interaction of H2O with the surface. The water molecule is found to interact weakly with the Cu2O(110):CuO surface, forming several vertical and flat orientations where the latter was found to offer the most preferred site with a binding energy at 0.389 eV. Dissociation of a water molecule on this surface is found to incur a modest endothermcity of 0.71 eV.

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