H2 Generation by Water Dissociation on Nano Alloy Clusters

2021 ◽  
Author(s):  
Wenli Xie ◽  
Xinxin Jiang ◽  
Ge Xu ◽  
Xuhui Xu ◽  
Quan Gao ◽  
...  
Keyword(s):  
Water Dissociation ◽  
H2 Generation ◽  
Alloy Clusters

A density functional study of water dissociation on small cationic, neutral, and anionic Ni-based alloy clusters

2019 ◽  
Vol 521 ◽  
pp. 44-50 ◽  
Author(s):  
Xin Lian ◽  
Wenlong Guo ◽  
Yao Nie ◽  
Peng Xu ◽  
Huan Yi ◽  
...  
Keyword(s):  
Density Functional ◽  
Water Dissociation ◽  
Functional Study ◽  
Density Functional Study ◽  
Alloy Clusters

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.

Efficient spatial charge separation in unique 2D tandem heterojunction CdxZn1−xIn2S4–CdS–MoS2 rendering highly-promoted visible-light-induced H2 generation

2021 ◽  
Vol 9 (1) ◽  
pp. 482-491
Author(s):  
Jiakun Wu ◽  
Bowen Sun ◽  
Hui Wang ◽  
Yanyan Li ◽  
Ying Zuo ◽  
...  
Keyword(s):  
Visible Light ◽  
Charge Separation ◽  
Effective Charge ◽  
Active Sites ◽  
H2 Generation ◽  
Highly Efficient ◽  
Spatial Charge

Unique 2D heterostructures CdxZn1−xIn2S4–CdS–MoS2 with effective charge separation, excellent light-harvest, and abundant active sites are highly-efficient for photocatalytic H2 evolution.

Hot injection induced synthesis of ZnCdS-rGO/MoS2 heterostructures for efficient hydrogen production and CO2 photoreduction

2021 ◽  
Author(s):  
Amit Gautam ◽  
Saddam Sk ◽  
Amritanjali Tiwari ◽  
Moses Abraham Bokinala ◽  
P. Vijayanand ◽  
...  
Keyword(s):  
Hydrogen Production ◽  
Generation Rate ◽  
Co2 Photoreduction ◽  
H2 Generation ◽  
Highly Efficient ◽  
Hot Injection ◽  
And Control

A highly efficient hybrid ZnCdS-rGO/MoS2 heterostructure is successfully synthesized through a hot injection approach and control loading of rGO/MoS2. The synergism provides an unprecedently high H2-generation rate 193.4 mmol H2...

Monodispersed core/shell nanospheres of ZnS/NiO with enhanced H2 generation and quantum efficiency at versatile photocatalytic conditions

2021 ◽  
Vol 413 ◽  
pp. 125359
Author(s):  
Vempuluru Navakoteswara Rao ◽  
Parnapalle Ravi ◽  
Marappan Sathish ◽  
Nagappagari Lakshmana Reddy ◽  
Kiyoung Lee ◽  
...  
Keyword(s):  
Quantum Efficiency ◽  
Core Shell ◽  
H2 Generation

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
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