scholarly journals CO oxidization catalyzed by B, N, and their co-doped fullerenes: a first-principles investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (38) ◽  
pp. 21626-21636 ◽  
Author(s):  
Boya Gao ◽  
Gang Chen
Keyword(s):  
First Principles ◽  
Catalytic Properties ◽  
The Novel ◽  
Doped Fullerenes ◽  
Co Doped

The novel catalytic properties of the oxides of B and N, and their co-doped fullerenes are investigated.

A monovacant heteropolytungstate-incorporated trimeric carbonyl rhenium cluster, [(AsW11O39){Re(CO)3}3(μ3-OH)(μ2-OH)]6−: synthesis, structure and catalytic properties

RSC Advances ◽  
2014 ◽  
Vol 4 (55) ◽  
pp. 28848-28851 ◽  
Author(s):  
Yanhui Zhang ◽  
Dongdi Zhang ◽  
Zhiyuan Huo ◽  
Pengtao Ma ◽  
Jingyang Niu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
High Selectivity ◽  
Catalytic Properties ◽  
The Novel ◽  
Rhenium Cluster

The novel undecatungstoarsenate-supported carbonyl rhenium derivative exhibits prominent catalytic activity and high selectivity in the cycloaddition of epoxides.

Structural characterization of Co-doped Pd (n=1–12) clusters: First-principles calculations

2019 ◽  
Vol 715 ◽  
pp. 141-146 ◽  
Author(s):  
P.L. Rodríguez-Kessler ◽  
P. Navarro-Santos ◽  
A.R. Rodríguez-Domínguez
Keyword(s):  
Structural Characterization ◽  
First Principles ◽  
First Principles Calculations ◽  
Co Doped

scholarly journals Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions

2020 ◽  
Vol 10 (4) ◽  
pp. 1006-1014 ◽  
Author(s):  
Rui Shang ◽  
Stephan N. Steinmann ◽  
Bo-Qing Xu ◽  
Philippe Sautet
Keyword(s):  
Oxygen Reduction ◽  
Oxygen Evolution ◽  
Electrostatic Potential ◽  
First Principles ◽  
Active Sites ◽  
High Potential ◽  
Major Influence ◽  
Co Doped ◽  
Electrochemical Oxygen

First principles simulations show that in Fe and N co-doped carbon, Fe coordination controls the activity for oxygen reduction and oxygen evolution reactions, and that including the electrostatic potential has a major influence at high potential.

scholarly journals Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

2009 ◽  
Vol 190 ◽  
pp. 012107 ◽  
Author(s):  
Qinghua Liu ◽  
Yong Jiang ◽  
Wensheng Yan ◽  
Zhihu Sun ◽  
Zhiyun Pan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Co Doped
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