Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory

2021 ◽  
Author(s):  
Yousef A. Alsunni ◽  
Abdulaziz W. Alherz ◽  
Charles B. Musgrave
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electrocatalytic Reduction ◽  
Functional Theory ◽  
Reduction Of Co2 ◽  
Grand Canonical ◽  
Electrocatalytic Reduction Of Co2

Ruthenium single-atom catalysis for electrocatalytic nitrogen reduction unveiled by grand canonical density functional theory

2020 ◽  
Vol 8 (39) ◽  
pp. 20402-20407
Author(s):  
Yujin Ji ◽  
Yifan Li ◽  
Huilong Dong ◽  
Lifeng Ding ◽  
Youyong Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Catalytic Site ◽  
Single Atom ◽  
Functional Theory ◽  
Nitrogen Reduction ◽  
Grand Canonical

Grand canonical density functional theory calculations reveal that the Ru–N4 motif is the superior catalytic site for eNRR rather than the Ru–N3 motif.

scholarly journals A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

2016 ◽  
Vol 18 (36) ◽  
pp. 25010-25021 ◽  
Author(s):  
Chung Man Ip ◽  
Alessandro Troisi
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Reduction Of Co2

Three reaction pathways for the photocatalytic reduction of carbon dioxide to methane are investigated with density functional theory calculations.

scholarly journals Metal–bipyridine complexes as electrocatalysts for the reduction of CO2: a density functional theory study

2019 ◽  
Vol 21 (42) ◽  
pp. 23742-23748
Author(s):  
Peng Zhang ◽  
Xuejing Yang ◽  
Xiuli Hou ◽  
Xuejian Xu ◽  
Beibei Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of Co2

The transition metal determines the catalytic activity of M(bpy)(CO)4. Re(bpy)(CO)4 and Mn(bpy)(CO)4 exhibit better catalytic activity due to the weaker adsorption strength of CO.

scholarly journals Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation

2013 ◽  
Vol 139 (3) ◽  
pp. 034110 ◽  
Author(s):  
Christian F. J. Walther ◽  
Serguei Patchkovskii ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Density ◽  
Functional Theory ◽  
Grand Canonical
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