First-principles study on the mechanism of photocatalytic reduction of nitrobenzene on the rutile TiO2(110) surface

2020 ◽  
Vol 22 (3) ◽  
pp. 1187-1193 ◽  
Author(s):  
Yongfei Ji ◽  
Ting Fan ◽  
Yi Luo
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
Photocatalytic Reduction ◽  
Rutile Tio2 ◽  
First Principles Study ◽  
Excess Electrons

Oxygen vacancies and excess electrons play vital roles in the photocatalytic reduction of nitrobenzene on the TiO2 surface.

Oxygen vacancies as active sites for H2S dissociation on the rutile TiO2(110) surface: a first-principles study

2016 ◽  
Vol 18 (9) ◽  
pp. 6706-6712 ◽  
Author(s):  
Fang Wang ◽  
Shiqian Wei ◽  
Zhi Zhang ◽  
Great R. Patzke ◽  
Ying Zhou
Keyword(s):  
First Principles ◽  
Active Sites ◽  
Oxygen Vacancies ◽  
Active Surface ◽  
Energy Barriers ◽  
Rutile Tio2 ◽  
Surface Sites ◽  
First Principles Study ◽  
Active Surface Sites

Bridged oxygen vacancies act as active surface sites markedly reducing the energy barriers for the paths along H2S dissociation on the rutile TiO2(110) surface.

Oxygen vacancies induced ferromagnetic behaviors in Co3O4–: An experimental and first-principles study

2018 ◽  
Vol 660 ◽  
pp. 287-293 ◽  
Author(s):  
P. Wang ◽  
C. Jin ◽  
P. Li ◽  
D.X. Zheng ◽  
J.L. Gong ◽  
...  
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study

Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study

2019 ◽  
Vol 123 (23) ◽  
pp. 14391-14397 ◽  
Author(s):  
Xiufang Ma ◽  
Keju Sun ◽  
Jin-Xun Liu ◽  
Wei-Xue Li ◽  
Xingmin Cai ◽  
...  
Keyword(s):  
First Principles ◽  
Direct Conversion ◽  
Rutile Tio2 ◽  
Tio2 Catalyst ◽  
First Principles Study ◽  
Conversion Of Methane

Tritium trapping and migration mechanisms in Li2O: a first-principles study

2019 ◽  
Vol 21 (10) ◽  
pp. 5474-5480
Author(s):  
Xin Xiang ◽  
Guikai Zhang ◽  
Feilong Yang ◽  
Tao Tang
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study ◽  
Migration Mechanism ◽  
And Migration

The tritium migration mechanism in Li2O is that the bred tritium is firstly trapped by oxygen vacancies, the tritium detrapped from oxygen vacancies subsequently forms tritium substituents, which then migrate by hopping along the lithium lattice.

Bridging or in-Plane Oxygen Vacancies for a High-Performance Chemoresistive Gas Sensors? a First-Principles Study

2020 ◽  
Vol MA2020-01 (28) ◽  
pp. 2111-2111
Author(s):  
Soufiane Krik ◽  
Andrea Gaiardo ◽  
Matteo Valt ◽  
Barbara Fabbri ◽  
Cesare Malagù ◽  
...  
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
High Performance ◽  
Oxygen Vacancies ◽  
First Principles Study
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