Molecular and Electronic Structures of Transition-Metal Macrocyclic Complexes as Related to Catalyzing Oxygen Reduction Reactions: A Density Functional Theory Study

2012 ◽  
Vol 116 (30) ◽  
pp. 16038-16046 ◽  
Author(s):  
Hui He ◽  
Yinkai Lei ◽  
Chan Xiao ◽  
Deryn Chu ◽  
Rongrong Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction ◽  
Electronic Structures ◽  
Density Functional ◽  
Macrocyclic Complexes ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Reactions ◽  
Oxygen Reduction Reactions

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

scholarly journals Magnetism of 3d transition metal monolayers on Pd(001) surface: density functional theory study

2005 ◽  
Vol 54 (12) ◽  
pp. 5849
Author(s):  
Zhao Xin-Xin ◽  
Tao Xiang-Ming ◽  
Chen Wen-Bin ◽  
Cai Jian-Qiu ◽  
Tan Ming-Qiu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Surface Density ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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