Central metal and ligand effects on oxygen electrocatalysis over 3d transition metal single-atom catalysts: A theoretical investigation

2022 ◽  
Vol 427 ◽  
pp. 132038
Author(s):  
Jinlong Liu ◽  
Juanxiu Xiao ◽  
Bingcheng Luo ◽  
Enke Tian ◽  
Geoffrey I.N. Waterhouse
Keyword(s):  
Transition Metal ◽  
Theoretical Investigation ◽  
Single Atom ◽  
Central Metal ◽  
Ligand Effects

Exchange Coupling of Transition-Metal Ions through Hydrogen Bonding:  A Theoretical Investigation

2002 ◽  
Vol 124 (18) ◽  
pp. 5197-5205 ◽  
Author(s):  
Cédric Desplanches ◽  
Eliseo Ruiz ◽  
Antonio Rodríguez-Fortea ◽  
Santiago Alvarez
Keyword(s):  
Hydrogen Bonding ◽  
Transition Metal ◽  
Metal Ions ◽  
Theoretical Investigation ◽  
Exchange Coupling ◽  
Transition Metal Ions

Active site engineering of atomically dispersed transition metal-heteroatom-carbon catalysts for oxygen reduction

2021 ◽  
Author(s):  
Jiawei Zhu ◽  
Shichun Mu
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction ◽  
Active Site ◽  
Catalytic Reactions ◽  
Single Atom ◽  
Carbon Catalysts

Owing to the advantage of atomic utilization, the single-atom catalyst has attracted much attention and been employed in multifarious catalytic reactions. Their definite site configuration is favorable for exploring the...

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

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