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.

scholarly journals Structural, electronic and catalytic performances of single-atom Fe stabilized by divacancy-nitrogen-doped graphene

RSC Advances ◽  
2017 ◽  
Vol 7 (13) ◽  
pp. 7920-7928 ◽  
Author(s):  
Zhiyong Liu ◽  
Tingwei He ◽  
Kaikai Liu ◽  
Weiguang Chen ◽  
Yanan Tang
Keyword(s):  
First Principles ◽  
Catalytic Properties ◽  
Single Atom ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Catalytic Performances

The geometric, electronic and catalytic properties of a single-atom Fe embedded GN4 sheet (Fe–GN4) were systematically studied using first-principles calculations.

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...

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.

scholarly journals First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2

2020 ◽  
Vol 10 (17) ◽  
pp. 5847-5855
Author(s):  
Minttu M. Kauppinen ◽  
Marko M. Melander ◽  
Karoliina Honkala
Keyword(s):  
Thermodynamic Stability ◽  
First Principles ◽  
Single Atom ◽  
Reaction Conditions ◽  
Multi Scale ◽  
Single Atoms ◽  
Thermodynamic Framework ◽  
Insight Into ◽  
Non Equilibrium

Kinetic and thermodynamic stability of single-atom and nanocluster catalysts is addressed under reaction conditions within a DFT-parametrised multi-scale thermodynamic framework combining atomistic, non-equilibrium, and nanothermodynamics.

scholarly journals Synergizing Cu Dimer and N atoms in Graphene Towards an Active Catalyst for Hydrogen Evolution Reaction

2021 ◽  
Author(s):  
Jing Yang ◽  
Zhi Gen Yu ◽  
Yong-Wei Zhang
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Active Catalyst ◽  
Single Atom ◽  
First Principles Calculations

Moving forward from single atom catalysts, here we propose Cu mers coordinated with N atoms in graphene as a potential catalyst for hydrogen evolution reaction (HER) using first-principles calculations. Our...

Transition of wide-band gap semiconductor h-BN(BN)/P heterostructure via single-atom-embedding

2020 ◽  
Vol 8 (28) ◽  
pp. 9755-9762 ◽  
Author(s):  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Keisuke Takahashi
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
First Principles ◽  
Wide Band ◽  
Band Gaps ◽  
Single Atom ◽  
First Principles Calculations ◽  
Optoelectronic Materials ◽  
Wide Band Gap

The band gaps in boron nitride/phosphorene (h-BN/P) heterostructures are investigated by single-atom-embedding via first principles calculations. The modified heterostructures are potential optoelectronic materials with tunable band gaps.

Single Pt atom supported on penta-graphene as an efficient catalyst for CO oxidation

2019 ◽  
Vol 21 (23) ◽  
pp. 12201-12208 ◽  
Author(s):  
Ranganathan Krishnan ◽  
Shiuan-Yau Wu ◽  
Hsin-Tsung Chen
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Systematic Study ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Efficient Catalyst ◽  
Spin Polarized ◽  
Novel Strategy

We performed a systematic study of CO oxidation on a single Pt atom supported on penta-graphene (Pt/PG) by utilizing spin-polarized first-principles calculations. The results manifested that Pt/PG, as a single-atom catalyst, exhibited excellent catalytic activity toward CO oxidation and provided a novel strategy for the design of single-atom catalysts based on penta-graphene.

Single Metal Atom Anchored on CN monolayer as an Excellent Electrocatalyst for the Nitrogen Reduction Reaction

2021 ◽  
Author(s):  
Zhaoqin Chu ◽  
Xuxin Kang ◽  
Xiangmei Duan
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Nitrogen Reduction ◽  
Metal Atoms

Based on the first-principles calculations, we have studied the behavior of single-atom catalysts formed by a series of single metal atoms (From Ti to Cu) and CN monolayer in nitrogen...

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