The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study

2021 ◽  
Vol 155 (4) ◽  
pp. 044702
Author(s):  
Sarah I. Allec ◽  
Manh-Thuong Nguyen ◽  
Roger Rousseau ◽  
Vassiliki-Alexandra Glezakou
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Co2 Reduction ◽  
Ab Initio Molecular Dynamics ◽  
Surface Hydrogen

The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab Initio Molecular Dynamics

2013 ◽  
Vol 135 (29) ◽  
pp. 10673-10683 ◽  
Author(s):  
Yang-Gang Wang ◽  
Yeohoon Yoon ◽  
Vassiliki-Alexandra Glezakou ◽  
Jun Li ◽  
Roger Rousseau
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Ab Initio ◽  
Co Oxidation ◽  
Catalytic Mechanism ◽  
Metal Cluster ◽  
Ab Initio Molecular Dynamics ◽  
Catalytic Processes

Ti and Zr Transition Metals Effect in the D03 Fe3Al by Ab Initio Study Approach

2014 ◽  
Vol 783-786 ◽  
pp. 1640-1645
Author(s):  
Jean Marc Raulot ◽  
S. Chentouf ◽  
T. Grosdidier ◽  
Hafid Aourag
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Effect Of Temperature ◽  
Site Preference ◽  
Functional Theory ◽  
Study Approach

The effect of the Ti and Zr transition metals on the D03-Fe3Al intermetallic compounds has been investigated by means of ab initio Pseudo Potentials numerical simulations based on Density Functional Theory. Two main issues will be addressed the understanding of the role of these two transition metals in terms of stability of the bulk at the light of their site preference in the D03-Fe3Al structure the behaviour of Ti and Zr transition metals in the sigma 5 (310) [001] grain boundary and their effect on the structural stability of this interface. An important issue when studying these aspects is to take into accounts the effect of temperature. This requires a molecular dynamics treatment of the atoms in the supercell. The technique known as ab initio molecular dynamics (AIMD) solves these problems by combining ‘on the fly’ electronic structure calculations with finite temperature dynamics. Thus, our study was conducted both using the conventional static ab initio calculations (0K) as well as by taking into account the effect of temperature (Ab Initio Molecular Dynamics).

Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode: Ab initio molecular dynamics simulation

2016 ◽  
Vol 285 ◽  
pp. 209-214 ◽  
Author(s):  
Shinya Sugiura ◽  
Yasushi Shibuta ◽  
Kohei Shimamura ◽  
Masaaki Misawa ◽  
Fuyuki Shimojo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oxygen Vacancy ◽  
Ab Initio ◽  
Oxygen Molecule ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Sofc Cathode

scholarly journals Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism

ACS Catalysis ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 7657-7667 ◽  
Author(s):  
Mauro Schilling ◽  
Richard A. Cunha ◽  
Sandra Luber
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Nucleophilic Attack

Electronic Structure and Dynamics of Defect in a-Si:H by Ab-Initio Molecular Dynamics

1993 ◽  
Vol 297 ◽  
Author(s):  
N. Orita ◽  
T. Sasaki ◽  
H. Katayama–Yoshida
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Hydrogenated Amorphous Silicon ◽  
Ab Initio Molecular Dynamics ◽  
Dangling Bond ◽  
Structure And Dynamics ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous

Electronic structure and dynamics of defects in hydrogenated amorphous silicon (a-Si:H) are investigated based upon ab–initio molecular–dynamics simulations. It is shown that (i) the hydrogen–passivated dangling bond (Si-H), (ii) the positively-ionized three–centered bond (Si– H+–Si), (iii) the negatively–ionized three–coordinated dangling bond (D−) and (iv) the five- coordinated floating bond (F5) are the intrinsic defects in a–Si:H. Based upon the calculated result, we discuss the role of hydrogen and the origin of the photo–induced defect in a-Si:H.

Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (45) ◽  
pp. 30551-30559 ◽  
Author(s):  
Swagata Pahari ◽  
Sudip Roy
Keyword(s):  
Molecular Dynamics ◽  
Phosphoric Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

We have performed first principles molecular dynamics simulations to elucidate the mechanism and role of 1,2,3-triazole in proton transport while it is mixed with phosphoric acid (PA) and a phosphoric acid imidazole mixture.

Investigations into the role of oxacarbenium ions in glycosylation reactions by ab initio molecular dynamics

2006 ◽  
Vol 341 (18) ◽  
pp. 2912-2920 ◽  
Author(s):  
Andrei R. Ionescu ◽  
Dennis M. Whitfield ◽  
Marek Z. Zgierski ◽  
Tomoo Nukada
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

scholarly journals Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

2020 ◽  
Author(s):  
Hendrik Heenen ◽  
Joseph Gauthier ◽  
Henrik Høgh Kristoffersen ◽  
Thomas Ludwig ◽  
Karen Chan
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Co2 Reduction ◽  
Ab Initio Molecular Dynamics ◽  
Solvent Models ◽  
Electrochemical Co2 Reduction ◽  
Solvation Energies ◽  
Solid Liquid ◽  
Electrochemical Interfaces ◽  
Metal Water

<div> <div> <div> <p>Rationalizing the influence of the solvent on electrochemical reaction energetics is a central challenge in our understanding of electrochemical interfaces. To date, it is unclear how well existing methods predict solvation energies at solid/liquid interfaces since they cannot be assessed experimentally. <i>Ab initio</i> molecular dynamics (AIMD) simulations present a physically highly accurate, but also a very costly approach. In this work, we employ extensive AIMD simulations to benchmark solvation at charge-neutral metal/water interfaces against commonly applied continuum solvent models. We consider a variety of adsorbates including *CO, *CHO, *COH, *OCCHO, and *OH on Cu, Au, and Pt facets solvated by water. The surfaces and adsorbates considered are relevant, among other reactions, to electrochemical CO2 reduction and the oxygen redox reactions. We determine directional hydrogen bonds and steric water competition to be critical for a correct description of solvation at the metal/water interfaces. As a consequence, we find that the most frequently applied continuum sol- vation methods, which do not yet capture these properties, do not presently provide more accurate energetics over simulations in vacuum. We find most of the computed benchmark solvation energies to linearly scale with hydrogen bonding or competitive water adsorption, which strongly differs across surfaces. Thus, we determine solvation energies of adsorbates to be non-transferable between metal surfaces in contrast to standard practice. </p> </div> </div> </div>

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