Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study

2021 ◽  
Author(s):  
Sajjad Ali ◽  
Rashid Iqbal ◽  
Azim Khan ◽  
Shafiq Ur Rehman ◽  
Muhammad Haneef ◽  
...  
Keyword(s):  
Formic Acid ◽  
First Principles ◽  
Catalytic Performance ◽  
Co2 Hydrogenation ◽  
Single Atom ◽  
First Principles Study ◽  
Defective Graphene

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

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

2018 ◽  
Vol 5 (5) ◽  
pp. 055041 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Xiaohui Wang ◽  
Fawei Zheng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study ◽  
Defective Graphene

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...

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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