scholarly journals Interfacial Analysis of Anatase TiO2 in KOH Solution by Molecular Dynamics Simulations and Photoelectrochemical Experiments

ACS Omega ◽  
2020 ◽  
Vol 5 (7) ◽  
pp. 3522-3532 ◽  
Author(s):  
Lei Lei ◽  
Lixia Sang ◽  
Yudong Zhang ◽  
Yunlong Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Anatase Tio2 ◽  
Interfacial Analysis ◽  
Dynamics Simulations

Correlation of the depletion layer with the Helmholtz layer in the anatase TiO2–H2O interface via molecular dynamics simulations

2016 ◽  
Vol 18 (22) ◽  
pp. 15427-15435 ◽  
Author(s):  
Lixia Sang ◽  
Yudong Zhang ◽  
Jun Wang ◽  
Yangbo Zhao ◽  
Yi-tung Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Anatase Tio2 ◽  
Depletion Layer ◽  
Dynamics Simulations

By correlating the Helmholtz layer with the depletion layer, the depletion layer widths of anatase TiO2 surfaces (001), (100), and (101) are calculated.

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