Catalytic activity of corrole complexes with post-transition elements for the oxidation of carbon monoxide: a first-principles study

2018 ◽  
Vol 42 (15) ◽  
pp. 12632-12643 ◽  
Author(s):  
Afshan Mohajeri ◽  
Nasim Hassani
Keyword(s):  
Carbon Monoxide ◽  
Catalytic Activity ◽  
Theoretical Investigation ◽  
First Principles ◽  
High Performance ◽  
Transition Elements ◽  
Oxidation Of Co ◽  
First Principles Study ◽  
Oxidation Of Carbon Monoxide ◽  
Gallium Complexes

Our theoretical investigation shows that the aluminum and gallium complexes of corrole can be considered as potential high-performance catalysts for the oxidation of CO.

First-principles study on h-BSi3 sheet as a promising high-performance anode for sodium-ion batteries

2021 ◽  
Author(s):  
Sankha Ghosh
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
High Performance ◽  
Lithium Ion ◽  
Sodium Ion ◽  
Earth’S Crust ◽  
Sodium Ion Batteries ◽  
First Principles Study ◽  
Earth's Crust

Seeking cheap, efficient and sustainable alternatives to lithium-ion batteries (LIBs), sodium-ion batteries (SIBs) has emerged as a realm of research, due to the abundance of Na in the earth's crust.

Effect of the exposed ceria morphology on the catalytic activity of gold/ceria catalysts for the preferential oxidation of carbon monoxide

2018 ◽  
Vol 344 ◽  
pp. 545-555 ◽  
Author(s):  
Mike Carltonbird ◽  
Srisin Eaimsumang ◽  
Sangobtip Pongstabodee ◽  
Supakorn Boonyuen ◽  
Siwaporn Meejoo Smith ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Catalytic Activity ◽  
Preferential Oxidation ◽  
Ceria Catalysts ◽  
Oxidation Of Carbon Monoxide

Effects of Solute Atoms on 9R Phase Stabilization in High-Performance Al Alloys: A First-Principles Study

JOM ◽  
2019 ◽  
Vol 71 (6) ◽  
pp. 2047-2053 ◽  
Author(s):  
Zhipeng Wang ◽  
Qihong Fang ◽  
Touwen Fan ◽  
Dongchu Chen ◽  
Bin Liu ◽  
...  
Keyword(s):  
First Principles ◽  
High Performance ◽  
Al Alloys ◽  
First Principles Study ◽  
Phase Stabilization ◽  
Solute Atoms

Bridging or in-Plane Oxygen Vacancies for a High-Performance Chemoresistive Gas Sensors? a First-Principles Study

2020 ◽  
Vol MA2020-01 (28) ◽  
pp. 2111-2111
Author(s):  
Soufiane Krik ◽  
Andrea Gaiardo ◽  
Matteo Valt ◽  
Barbara Fabbri ◽  
Cesare Malagù ◽  
...  
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
High Performance ◽  
Oxygen Vacancies ◽  
First Principles Study

First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li–O2 batteries

2018 ◽  
Vol 20 (48) ◽  
pp. 30231-30238 ◽  
Author(s):  
Yingying Yang ◽  
Yuelin Wang ◽  
Man Yao ◽  
Xudong Wang ◽  
Hao Huang
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
First Principles Study ◽  
Early Transition

A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li–O2 batteries by first-principles calculations.

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