Rational Design of Electrocatalysts Comprising Single-Atom-Modified Covalent Organic Frameworks for the N2 Reduction Reaction: A First-Principles Study

2021 ◽  
Author(s):  
Keitaro Ohashi ◽  
Kazuyuki Iwase ◽  
Takashi Harada ◽  
Shuji Nakanishi ◽  
Kazuhide Kamiya
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Reduction Reaction ◽  
Single Atom ◽  
Covalent Organic Frameworks ◽  
First Principles Study

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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