Ab Initio Study of the C–O Bond Dissociation in CO2 Reduction by Redox and Carboxyl Routes on 3d Transition Metal Systems

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Lucas G. Verga ◽  
Juarez L. F. Da Silva
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Co2 Reduction ◽  
Ab Initio Study ◽  
Bond Dissociation

scholarly journals On the lubricity of transition metal dichalcogenides: an ab initio study

Nanoscale ◽  
2017 ◽  
Vol 9 (17) ◽  
pp. 5597-5607 ◽  
Author(s):  
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Paolo Nicolini ◽  
Tomas Polcar
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Transition Metal Dichalcogenides ◽  
Ab Initio Study ◽  
Metal Dichalcogenides

scholarly journals Towards developing efficient metalloporphyrin-based hybrid photocatalysts for CO2 reduction; an ab initio study

2020 ◽  
Vol 22 (40) ◽  
pp. 23128-23140
Author(s):  
Azar Ostovan ◽  
Nick Papior ◽  
Mansour Zahedi ◽  
Alireza Z. Moshfegh
Keyword(s):  
Ab Initio ◽  
Co2 Reduction ◽  
Ab Initio Study

A series of metalloporphyrin-based hybrid photocatalysts were theoretically designed for efficient CO2 reduction.

Ab initio study of lithium transition metal fluorophosphate cathodes for rechargeable batteries

2011 ◽  
Vol 21 (32) ◽  
pp. 12054 ◽  
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Kevin M. Rosso ◽  
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Jun Liu
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Rechargeable Batteries ◽  
Ab Initio Study
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