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

scholarly journals Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu–O–Cu]2+motif relevant for Ni, Co, Fe, Ag, and Au?

2017 ◽  
Vol 7 (7) ◽  
pp. 1470-1477 ◽  
Author(s):  
Adam A. Arvidsson ◽  
Vladimir P. Zhdanov ◽  
Per-Anders Carlsson ◽  
Henrik Grönbeck ◽  
Anders Hellman
Keyword(s):  
First Principles ◽  
Kinetic Modelling ◽  
Methanol Conversion ◽  
Direct Conversion ◽  
Energy Landscapes ◽  
Reaction Energy ◽  
Conversion Of Methane

Reaction energy landscapes for the direct conversion of methane to methanol over ZSM-5 for Cu, Ni, Co and Fe dimer sites.

The First-Principles Study of Electronic and Optical Properties of Co-Cr Co-doped Rutile TiO2

2014 ◽  
Vol 43 (8) ◽  
pp. 816002
Author(s):  
杨志怀 YANG Zhi-huai ◽  
张云鹏 ZHANG Yun-peng ◽  
康翠萍 KANG Cui-ping ◽  
张蓉 ZHANG Rong ◽  
张美光 ZHANG Mei-guang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Rutile Tio2 ◽  
Electronic And Optical Properties ◽  
First Principles Study ◽  
Co Doped

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.

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