scholarly journals Water Dissociation and Hydroxyl Formation on Ni(110)

2020 ◽  
Vol 124 (43) ◽  
pp. 23815-23822
Author(s):  
Nikki Gerrard ◽  
Kallum Mistry ◽  
George R. Darling ◽  
Andrew Hodgson
Keyword(s):  
Water Dissociation ◽  
Hydroxyl Formation

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

scholarly journals Plutonium complexes in water: new approach to ab initio modeling

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Mikhail V. Ryzhkov ◽  
Andrei N. Enyashin ◽  
Bernard Delley
Keyword(s):  
Quantitative Estimation ◽  
Water Solution ◽  
Geometry Optimization ◽  
Model Potential ◽  
Water Dissociation ◽  
New Approach ◽  
Molecular Systems ◽  
Screening Model ◽  
Solvent Environment ◽  
Structure Calculations

Abstract Geometry optimization and the electronic structure calculations of Pu Z+ complexes (Z = 3–6) in water solution have been performed, within the framework of the DMol3 and Relativistic Discrete-Variational (RDV) methods. For the simulation of Pu Z+ molecular environment in aqueous solution we used 22 and 32 water molecules randomly distributed around cation. To model the effect of bulk solvent environment we used COSMO (Conductor-like Screening Model) potential for water (ε = 78.54). The obtained results showed that this approach allows the modeling of water dissociation and the formation of hydrolysis products. Our previously suggested scheme for the calculation of interaction energies between selected fragments of multi-molecular systems provides the quantitative estimation of the interaction strengths between plutonium in various oxidation states and each ligand in the first and second coordination shells in water solution.

Accelerating water dissociation kinetics of Ni3N by tuning interfacial orbital coupling

Nano Research ◽  
2021 ◽  
Author(s):  
Yishang Wu ◽  
Yufang Xie ◽  
Shuwen Niu ◽  
Yipeng Zang ◽  
Jinyan Cai ◽  
...  
Keyword(s):  
Water Dissociation ◽  
Dissociation Kinetics ◽  
Kinetics Of

Water dissociation on a gold cluster: the effect of carbon nanostructures as a substrate

RSC Advances ◽  
2012 ◽  
Vol 2 (27) ◽  
pp. 10262 ◽  
Author(s):  
Naresh K Jena ◽  
K R S Chandrakumar ◽  
Swapan K Ghosh
Keyword(s):  
Carbon Nanostructures ◽  
Gold Cluster ◽  
Water Dissociation

scholarly journals Synergistic Interfacial and Doping Engineering of Heterostructured NiCo(OH)x-CoyW as an Efficient Alkaline Hydrogen Evolution Electrocatalyst

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Ruopeng Li ◽  
Hao Xu ◽  
Peixia Yang ◽  
Dan Wang ◽  
Yun Li ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
High Efficiency ◽  
Low Voltage ◽  
Electrochemical Etching ◽  
Synergistic Effects ◽  
Release Kinetics ◽  
Water Electrolysis ◽  
Water Dissociation ◽  
Practical Applications ◽  
Environmentally Friendly Process

AbstractTo achieve high efficiency of water electrolysis to produce hydrogen (H2), developing non-noble metal-based catalysts with considerable performance have been considered as a crucial strategy, which is correlated with both the interphase properties and multi-metal synergistic effects. Herein, as a proof of concept, a delicate NiCo(OH)x-CoyW catalyst with a bush-like heterostructure was realized via gas-template-assisted electrodeposition, followed by an electrochemical etching-growth process, which ensured a high active area and fast gas release kinetics for a superior hydrogen evolution reaction, with an overpotential of 21 and 139 mV at 10 and 500 mA cm−2, respectively. Physical and electrochemical analyses demonstrated that the synergistic effect of the NiCo(OH)x/CoyW heterogeneous interface resulted in favorable electron redistribution and faster electron transfer efficiency. The amorphous NiCo(OH)x strengthened the water dissociation step, and metal phase of CoW provided sufficient sites for moderate H immediate adsorption/H2 desorption. In addition, NiCo(OH)x-CoyW exhibited desirable urea oxidation reaction activity for matching H2 generation with a low voltage of 1.51 V at 50 mA cm−2. More importantly, the synthesis and testing of the NiCo(OH)x-CoyW catalyst in this study were all solar-powered, suggesting a promising environmentally friendly process for practical applications.

Sign in / Sign up

Export Citation Format

Share Document