scholarly journals The Influence of the Oxygen Vacancies on the Pt/TiO2 Single-atom Catalyst – a DFT Study

2021 ◽  
Author(s):  
Yongkang Zhang ◽  
Yuhang Wang ◽  
Kaibin Su ◽  
Fengping Wang
Keyword(s):  
Titanium Dioxide ◽  
Adsorption Energy ◽  
Oxygen Vacancies ◽  
Base Material ◽  
Dft Study ◽  
Single Atom ◽  
Surface Oxygen ◽  
Band Center ◽  
Common Defect

Abstract The titanium dioxide (TiO2) surface is suitable as a substrate for single-atom catalysts(SACs). As a common defect on TiO2, oxygen vacancies may have a significant impact on the adsorption and activity of the adatoms. This work aims to investigate whether titanium dioxide containing surface oxygen vacancies is more suitable as a base material for SACs. This paper calculates the changes in the adsorption energy of Pt atom and the energy of the d-band center on the perfect surface and the surface containing oxygen vacancies. Concerning the perfect surface, the surface containing oxygen vacancies fixes the Pt atom more firmly, and increases the center energy of the d-band of Pt, thereby improving the performance of Pt atom as SACs. Consequently, the (110) surface of Rutile TiO2 with oxygen vacancies may be the best substrate for SACs.

scholarly journals Correction to “Photocatalytic Conversion of Nitrogen to Ammonia with Water on Surface Oxygen Vacancies of Titanium Dioxide”

2017 ◽  
Vol 140 (1) ◽  
pp. 528-528 ◽  
Author(s):  
Hiroaki Hirakawa ◽  
Masaki Hashimoto ◽  
Yasuhiro Shiraishi ◽  
Takayuki Hirai
Keyword(s):  
Titanium Dioxide ◽  
Oxygen Vacancies ◽  
Surface Oxygen

Photocatalytic Conversion of Nitrogen to Ammonia with Water on Surface Oxygen Vacancies of Titanium Dioxide

2017 ◽  
Vol 139 (31) ◽  
pp. 10929-10936 ◽  
Author(s):  
Hiroaki Hirakawa ◽  
Masaki Hashimoto ◽  
Yasuhiro Shiraishi ◽  
Takayuki Hirai
Keyword(s):  
Titanium Dioxide ◽  
Oxygen Vacancies ◽  
Surface Oxygen

Surface oxygen vacancies promoted Pt redispersion to single-atom for enhanced photocatalytic hydrogen evolution

2021 ◽  
Author(s):  
Jinmeng Cai ◽  
Ang Cao ◽  
Zhenbin Wang ◽  
Siyu Lu ◽  
Zheng Jiang ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Oxygen Vacancies ◽  
Catalytic Properties ◽  
Spillover Effect ◽  
Hydrogen Spillover ◽  
Single Atom ◽  
Surface Oxygen ◽  
Photocatalytic Hydrogen Evolution ◽  
Metal Atoms

Isolating metal atoms on supports for catalysis has attracted great attention for researchers due to the unique catalytic properties. Here we show by utilizing the hydrogen spillover effect at high...

Adjusting surface oxygen vacancies prompted perovskite as high performance cathode for solid oxide fuel cell

2021 ◽  
Vol 865 ◽  
pp. 158746
Author(s):  
Yongchao Niu ◽  
Xiaoju Yin ◽  
Chengzhi Sun ◽  
Xueqin Song ◽  
Naiqing Zhang
Keyword(s):  
Fuel Cell ◽  
Solid Oxide Fuel Cell ◽  
High Performance ◽  
Oxygen Vacancies ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Surface Oxygen

Adsorption energy as a promising single-parameter descriptor for single atom catalysis in the oxygen evolution reaction

2021 ◽  
Author(s):  
Hai-Cai Huang ◽  
Jun Li ◽  
Yang Zhao ◽  
Jing Chen ◽  
Yu-Xiang Bu ◽  
...  
Keyword(s):  
Oxygen Evolution ◽  
Adsorption Energy ◽  
Oxygen Evolution Reaction ◽  
Single Parameter ◽  
Single Atom ◽  
Highly Efficient

A highly efficient and reliable single-parameter descriptor for offering a strategy to rationally design SACs for the OER.

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