scholarly journals How Noninnocent Spectator Species Improve the Oxygen Reduction Activity of Single-Atom Catalysts: Microkinetic Models from First-Principles Calculations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (16) ◽  
pp. 9129-9135 ◽  
Author(s):  
Michael Rebarchik ◽  
Saurabh Bhandari ◽  
Thomas Kropp ◽  
Manos Mavrikakis
Keyword(s):  
Oxygen Reduction ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Reduction Activity

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

First-Principles Prediction of Oxygen Reduction Activity on Pd–Cu–Si Metallic Glasses

2014 ◽  
Vol 118 (49) ◽  
pp. 28609-28615 ◽  
Author(s):  
Zhengzheng Chen ◽  
Yiyi Yang ◽  
Sharvan Kumar ◽  
Gang Lu
Keyword(s):  
Oxygen Reduction ◽  
Metallic Glasses ◽  
First Principles ◽  
Reduction Activity

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.

O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations

2015 ◽  
Vol 17 (34) ◽  
pp. 21950-21959 ◽  
Author(s):  
Yuhang Li ◽  
Guoyu Zhong ◽  
Hao Yu ◽  
Hongjuan Wang ◽  
Feng Peng
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Acidic Electrolyte ◽  
Nitrogen Doped Carbon ◽  
Mixed Mechanism

DFT calculations reveal a mixed mechanism for the oxygen reduction reaction catalyzed by nitrogen-doped carbon nanotubes in acidic electrolyte.

scholarly journals Substrate strain tunes operando geometric distortion and oxygen reduction activity of CuN2C2 single-atom sites

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Guokang Han ◽  
Xue Zhang ◽  
Wei Liu ◽  
Qinghua Zhang ◽  
Zhiqiang Wang ◽  
...  
Keyword(s):  
Structure Function ◽  
Oxygen Reduction ◽  
Active Sites ◽  
Geometric Distortion ◽  
Single Atom ◽  
Reduction Activity ◽  
Activity Promotion ◽  
Structure Function Relationship ◽  
Substrate Strain ◽  
Function Relationship

AbstractSingle-atom catalysts are becoming increasingly significant to numerous energy conversion reactions. However, their rational design and construction remain quite challenging due to the poorly understood structure–function relationship. Here we demonstrate the dynamic behavior of CuN2C2 site during operando oxygen reduction reaction, revealing a substrate-strain tuned geometry distortion of active sites and its correlation with the activity. Our best CuN2C2 site, on carbon nanotube with 8 nm diameter, delivers a sixfold activity promotion relative to graphene. Density functional theory and X-ray absorption spectroscopy reveal that reasonable substrate strain allows the optimized distortion, where Cu bonds strongly with the oxygen species while maintaining intimate coordination with C/N atoms. The optimized distortion facilitates the electron transfer from Cu to the adsorbed O, greatly boosting the oxygen reduction activity. This work uncovers the structure–function relationship of single-atom catalysts in terms of carbon substrate, and provides guidance to their future design and activity promotion.

Screening effective single-atom ORR and OER electrocatalysts from Pt decorated MXenes by first-principles calculations

2020 ◽  
Vol 8 (33) ◽  
pp. 17065-17077
Author(s):  
Dongxiao Kan ◽  
Ruqian Lian ◽  
Dashuai Wang ◽  
Xilin Zhang ◽  
Jing Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Single Atoms ◽  
Catalytic Performances

Pt single atoms doped on V-, Ti-, Nb-, and Cr-based MXenes presented high catalytic performances, especially the Nb- and Cr-based ones, which were promising bifunctional ORR/OER catalysts.

Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

2020 ◽  
Vol 10 (24) ◽  
pp. 8465-8472
Author(s):  
Xiting Wang ◽  
Huan Niu ◽  
Yuanshuang Liu ◽  
Chen Shao ◽  
John Robertson ◽  
...  
Keyword(s):  
Graphene Sheet ◽  
Theoretical Investigation ◽  
First Principles ◽  
Co2 Reduction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Electrochemical Co2 Reduction

TM atoms supported on the graphene sheet (TM@Grs) as promising CO2 catalysts were investigated by first-principles calculations. Cr-, Co- and Rh@Grs show remarkable performance with the low limiting potentials for CO2RR.

Unraveling the mechanisms of S-doped carbon nitride for photocatalytic oxygen reduction to H2O2

2020 ◽  
Vol 22 (37) ◽  
pp. 21099-21107
Author(s):  
Yawen Tong ◽  
Changgeng Wei ◽  
Yi Li ◽  
Yongfan Zhang ◽  
Wei Lin
Keyword(s):  
Oxygen Reduction ◽  
First Principles ◽  
Carbon Nitride ◽  
First Principles Calculations ◽  
Oxygen Photoreduction

First-principles calculations reveal the mechanisms of thermodynamically feasible process for the selective oxygen photoreduction to H2O2 in the S-doped melon-based carbon nitride.

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