Hydrogenation of CO2 to formic acid on the single atom catalysis Cu/C2N: A first principles study

2019 ◽  
Vol 488 ◽  
pp. 1-9 ◽  
Author(s):  
Junmei Ma ◽  
Hongwei Gong ◽  
Tong Zhang ◽  
Hong Yu ◽  
Rong Zhang ◽  
...  
Keyword(s):  
Formic Acid ◽  
First Principles ◽  
Single Atom ◽  
Hydrogenation Of Co2 ◽  
First Principles Study

Electrocatalytic Performance of Mn-adsorbed g-C3N4: A First-Principles Study

2021 ◽  
Author(s):  
Liu Guo ◽  
Rui Li ◽  
Jiawei Jiang ◽  
Ji-Jun Zou ◽  
Wenbo Mi
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Active Center ◽  
Metal Atom ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Single Atom ◽  
Transition Metal Atom ◽  
First Principles Study ◽  
Magnetic Elements

Single-atom catalysts with magnetic elements as the active center have been widely exploited for efficient oxygen evolution reaction (OER) electrocatalyst. Here, different contents of transition metal atom Mn adsorbed on...

Adsorption characteristics of acid gases (NO, NO2, SO2 and SO3) on different single-atom nickel adsorbent: A first-principles study

2020 ◽  
Vol 527 ◽  
pp. 146939
Author(s):  
Zhengyang Gao ◽  
Linlin Li ◽  
Hanyu Huang ◽  
Shaopeng Xu ◽  
Ge Yan ◽  
...  
Keyword(s):  
First Principles ◽  
Single Atom ◽  
Acid Gases ◽  
Adsorption Characteristics ◽  
First Principles Study

First-principles study on the CO adsorption and electronic properties of Fe (111) modified by Cu single atom

2020 ◽  
Vol 48 (4) ◽  
pp. 440-447
Author(s):  
Yu MENG ◽  
Xiao-yan LIU ◽  
Miao-miao BAI ◽  
Ying WANG ◽  
Ya-jun MA ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Co Adsorption ◽  
Single Atom ◽  
First Principles Study
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