A first principles study of oxygen reduction reaction on a Pt(111) surface modified by a subsurface transition metal M (M = Ni, Co, or Fe)

2011 ◽  
Vol 13 (45) ◽  
pp. 20178 ◽  
Author(s):  
Zhiyao Duan ◽  
Guofeng Wang
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Study ◽  
Surface Modified

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

First-principles transition state study of oxygen reduction reaction on Pt (111) surface modified by subsurface transition metals

2012 ◽  
Vol 1384 ◽  
Author(s):  
Zhiyao Duan ◽  
Aditi Datta ◽  
Guofeng Wang
Keyword(s):  
Transition Metals ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory ◽  
State Study ◽  
Surface Modified

ABSTRACTWe have performed first-principles density functional theory calculations to investigate how subsurface 3d transition metals M (M = Ni, Co, Fe, Ti, or V) affect the energetics and mechanisms of oxygen reduction reaction (ORR) on the outermost Pt mono-surface layer of Pt/M (111) surfaces. We found that the alteration of the ORR mechanism pathway can explain the activity enhancement for ORR on the Pt/M (111) surfaces.

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