Performance improvement of χ3 borophene in nitrogen fixation using single–atom anchoring: A first–principles study

2021 ◽  
pp. 149667
Author(s):  
Xuxin Kang ◽  
Zhaoqin Chu ◽  
Xiangmei Duan
Keyword(s):  
Nitrogen Fixation ◽  
Performance Improvement ◽  
First Principles ◽  
Single Atom ◽  
First Principles Study

First principles and machine learning based superior catalytic activities and selectivities for N2 reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts

2021 ◽  
Author(s):  
Mohammad Zafari ◽  
Arun S. Nissimagoudar ◽  
Muhammad Umer ◽  
Geunsik Lee ◽  
Kwang S. Kim
Keyword(s):  
Machine Learning ◽  
Nitrogen Fixation ◽  
First Principles ◽  
Conjugated Polymer ◽  
2D Materials ◽  
Single Atom ◽  
Vacancy Defects ◽  
Catalytic Activities ◽  
Polymer Supported ◽  
New Machine

The catalytic activity and selectivity can be improved for nitrogen fixation by using hollow sites and vacancy defects in 2D materials, while a new machine learning descriptor accelerates screening of efficient electrocatalysts.

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.

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...

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

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

Different Atomic Terminations Affect the Photocatalytic Nitrogen Fixation of Bismuth Oxybromide: A First Principles Study

2018 ◽  
Vol 13 (7) ◽  
pp. 799-808 ◽  
Author(s):  
Hongxian Liu ◽  
Zhenxing Fang ◽  
Yongfei Su ◽  
Yuanli Suo ◽  
Shuping Huang ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
First Principles ◽  
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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