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.

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

2010 ◽  
Vol 55 (27) ◽  
pp. 7975-7981 ◽  
Author(s):  
Vladimir Tripković ◽  
Egill Skúlason ◽  
Samira Siahrostami ◽  
Jens K. Nørskov ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory

Size-selective electrocatalytic activity of (Pt)n/MoS2 for oxygen reduction reaction

2016 ◽  
Vol 6 (16) ◽  
pp. 6389-6395 ◽  
Author(s):  
Pallavi Bothra ◽  
Mohnish Pandey ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory

In the present work, we have investigated the electrocatalytic activity of the oxygen reduction reaction (ORR), O2 + 4H+ + 4e− → 2H2O, for (Pt)n clusters (n = 1, 2, 3, 5, 7, 10 and 12) adsorbed on semiconducting (2H) and metallic (1T) MoS2 monolayers using first principles density functional theory.

scholarly journals Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study

2019 ◽  
Vol 1 (1) ◽  
pp. 132-139 ◽  
Author(s):  
Seoin Back ◽  
Samira Siahrostami
Keyword(s):  
Boron Nitride ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Cost Effective ◽  
Reduction Reaction ◽  
Functional Theory ◽  
The Stability

Discovering active, stable and cost-effective catalysts for the oxygen reduction reaction (ORR) is of utmost interest for commercialization of fuel cells. Herein, we use density functional theory calculations to systematically study metal supported hexagonal boron nitride as ORR catalysts. Our results indicate that this strategy is a promising to increase the stability against CO poisoning as well as to activate inert h-BN toward the ORR.

Synergistic effect between atomically dispersed Fe and Co metal sites for enhanced oxygen reduction reaction

2020 ◽  
Vol 8 (8) ◽  
pp. 4369-4375 ◽  
Author(s):  
Lulu Chen ◽  
Yelong Zhang ◽  
Lile Dong ◽  
Wenxiu Yang ◽  
Xiangjian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Synergetic Effect ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Air Battery

Atomically dispersed Fe and Co on N-doped carbon were prepared as ORR and Zn–air battery catalysts, and the synergetic effect between Fe–N4 and Co–N4 was demonstrated by electrochemical results and density functional theory calculations.

Implications of boron doping on electrocatalytic activities of graphyne and graphdiyne families: a first principles study

2016 ◽  
Vol 18 (4) ◽  
pp. 2949-2958 ◽  
Author(s):  
Bikram Kumar Das ◽  
Dipayan Sen ◽  
K. K. Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Density Functional ◽  
Boron Doping ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Orr Kinetics ◽  
Kinetics Of

Dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of six kinds of graphyne (Gy) and graphdiyne (Gdy) systems (namely αGy, βGy, γGy, δGy, 6,6,12Gy, RGy and Gdy) with substitutional boron (B) atom doping.

Conductive two-dimensional M3(C6S3O3)2 monolayers as effective electrocatalysts for oxygen reduction reaction

2021 ◽  
Author(s):  
Tianchun Li ◽  
Manman Li ◽  
Xinyue Zhu ◽  
Juan Zhang ◽  
Yu Jing
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
Metal Organic

Two dimensional (2D) conjugated metal organic frameworks (MOFs) which feature single atom catalysts are promising electrocatalysts to promote oxygen reduction reaction (ORR). Here, by means of density functional theory calculations...

Sign in / Sign up

Export Citation Format

Share Document