scholarly journals Oxygen Reduction Reaction Catalyzed by Pt3M (M = 3d Transition Metals) Supported on O-doped Graphene

Catalysts ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 156
Author(s):  
Chaonan Cui ◽  
Mengnan Sun ◽  
Xinli Zhu ◽  
Jinyu Han ◽  
Hua Wang ◽  
...  
Keyword(s):  
Transition Metals ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Adsorption Energy ◽  
Density Functional ◽  
Energy Difference ◽  
Oxygen Adsorption ◽  
Reduction Reaction ◽  
Computational Method ◽  
Doped Graphene

Pt3M (M = 3d transition metals) supported on oxygen-doped graphene as an electrocatalyst for oxygen reduction was investigated using the periodic density functional theory-based computational method. The results show that oxygen prefers to adsorb on supported Pt3M in a bridging di-oxygen configuration. Upon reduction, the O–O bond breaks spontaneously and the oxygen adatom next to the metal–graphene interface is hydrogenated, resulting in co-adsorbed O* and OH* species. Water formation was found to be the potential-limiting step on all catalysts. The activity for the oxygen reduction reaction was evaluated against the difference of the oxygen adsorption energy on the Pt site and the M site of Pt3M and the results indicate that the oxygen adsorption energy difference offers an improved prediction of the oxygen reduction activity on these catalysts. Based on the analysis, Pt3Ni supported on oxygen-doped graphene exhibits an enhanced catalytic performance for oxygen reduction over Pt4.

Catalytic Activity of Silver Metal Supported on Doped Graphene in Alkaline Medium for Oxygen Reduction Reaction

2019 ◽  
Vol 1155 ◽  
pp. 55-69
Author(s):  
Nabila A. Karim ◽  
Nor Shahirah Shamsul ◽  
Siti Kartom Kamarudin
Keyword(s):  
Fuel Cell ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Adsorption Energy ◽  
Reduction Reaction ◽  
Pt Catalyst ◽  
Nitrogen And Phosphorus ◽  
Doped Graphene ◽  
Phosphorus Doped ◽  
Silver Metal

The platinum (Pt) degradation, poisoning and carbon corrosion in acidic fuel cell has led to explore the research in alkaline fuel cell. However, the high cost of Pt has brought a lot of studies to find replacement for Pt catalyst. Due to that, silver metal is selected as non-Pt catalyst and supported by the nitrogen and phosphorus-doped on graphene for oxygen reduction reaction in alkaline medium. The adsorption energy and mechanism of the oxygen reduction reaction is studied by using density functional theory (DFT) calculation. The support catalyst of graphene is doped with three atom nitrogen and phosphorus namely as N3 and P3, respectively. The Ag supported on N3 and P3 are tested on O2, OOH, O and OH species. There are two types adsorption of O2 on N3 and P3 which is side and end-on adsorption configuration. The N3-Ag has similar adsorption energy for both configurations, but P3-Ag has low adsorption energy by end-on adsorption configuration. The effect of doped atoms on graphene also have been tested on O2, OOH, O and OH species. The result shows that increasing nitrogen doping atom has decreased the adsorption energy of O2 and vice versa on phosphorus atoms. A single phosphorus doping atom on graphene has shown the lowest adsorption energy, but the end-on configuration of P3-Ag has shown most stable adsorption. The schematic free energy profile shows that both N3-Ag and P3-Ag have high possibilities to be followed in oxygen reduction reaction mechanism but P3-Ag has advantage due to stable adsorption as non-Pt catalyst. The Ag metal supported on nitrogen and phosphorus-doped graphene show promising result to be a catalyst in alkaline fuel cell.

scholarly journals Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction

RSC Advances ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 6035-6041 ◽  
Author(s):  
Shih-Hsuan Tai ◽  
Bor Kae Chang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The oxygen reduction reaction (ORR) reactivity of various nitrogen-doped graphene configurations are probed in detail using density functional theory (DFT) 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.

scholarly journals Direct correlation of oxygen adsorption on platinum-electrolyte interfaces with the activity in the oxygen reduction reaction

2021 ◽  
Vol 7 (24) ◽  
pp. eabb1435
Author(s):  
Shiyi Wang ◽  
Enbo Zhu ◽  
Yu Huang ◽  
Hendrik Heinz
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Local Density ◽  
Oxygen Adsorption ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Platinum Surfaces ◽  
Local Density Functional Theory ◽  
Orr Activity

The oxygen reduction reaction (ORR) on platinum catalysts is essential in fuel cells. Quantitative predictions of the relative ORR activity in experiments, in the range of 1 to 50 times, have remained challenging because of incomplete mechanistic understanding and lack of computational tools to account for the associated small differences in activation energies (<2.3 kilocalories per mole). Using highly accurate molecular dynamics (MD) simulation with the Interface force field (0.1 kilocalories per mole), we elucidated the mechanism of adsorption of molecular oxygen on regular and irregular platinum surfaces and nanostructures, followed by local density functional theory (DFT) calculations. The relative ORR activity is determined by oxygen access to platinum surfaces, which greatly depends on specific water adlayers, while electron transfer occurs at a similar slow rate. The MD methods facilitate quantitative predictions of relative ORR activities of any platinum nanostructures, are applicable to other catalysts, and enable effective MD/DFT approaches.

A density functional study on the oxygen reduction reaction mechanism on FeN2-doped graphene

2018 ◽  
Vol 42 (9) ◽  
pp. 6873-6879 ◽  
Author(s):  
Yuewen Yang ◽  
Kai Li ◽  
Yanan Meng ◽  
Ying Wang ◽  
Zhijian Wu
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Rational Design ◽  
Reduction Reaction ◽  
Functional Study ◽  
Highly Active ◽  
Doped Graphene ◽  
Commercial Applications

The rational design of heteroatom doped graphene as a highly active and non-noble oxygen reduction reaction (ORR) electrocatalyst is significant for the commercial applications of fuel cells.

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