High-throughput identification of high activity and selectivity transition metal single-atom catalysts for nitrogen reduction

Nano Energy ◽  
2021 ◽  
Vol 80 ◽  
pp. 105527
Author(s):  
Zhe Xue ◽  
Xinyu Zhang ◽  
Jiaqian Qin ◽  
Riping Liu
Keyword(s):  
Transition Metal ◽  
High Activity ◽  
High Throughput ◽  
Single Atom ◽  
Nitrogen Reduction

Efficient Modulation of Catalytic Performance of Electrocatalytic Nitrogen Reduction with Transition Metal Anchored N/O-codoped Graphene by Coordination Engineering

2021 ◽  
Author(s):  
Xiaolin Wang ◽  
Li-Ming Yang
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Catalytic Performance ◽  
Nitrogen Reduction ◽  
Highly Efficient ◽  
First Time

We for the first time report the discovery of a series of highly efficient electrocatalysts, i.e., transition metal anchored N/O-codoped graphene, for nitrogen fixation via high-throughput screening combined with first-principles...

scholarly journals Transition metal-tetracyanoquinodimethane monolayers as single-atom catalysts for the electrocatalytic nitrogen reduction reaction

2020 ◽  
Vol 1 (5) ◽  
pp. 1285-1292 ◽  
Author(s):  
Yiran Ying ◽  
Ke Fan ◽  
Xin Luo ◽  
Jinli Qiao ◽  
Haitao Huang
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Single Atom ◽  
Nitrogen Reduction

Single Sc/Ti atoms supported on TCNQ monolayers have been explored as outstanding electrocatalysts for nitrogen reduction.

Machine learning-based high throughput screening for nitrogen fixation on boron-doped single atom catalysts

2020 ◽  
Vol 8 (10) ◽  
pp. 5209-5216 ◽  
Author(s):  
Mohammad Zafari ◽  
Deepak Kumar ◽  
Muhammad Umer ◽  
Kwang S. Kim
Keyword(s):  
Machine Learning ◽  
Nitrogen Fixation ◽  
High Throughput ◽  
High Throughput Screening ◽  
Reduction Reaction ◽  
Single Atom ◽  
Nitrogen Reduction ◽  
Computational Burden ◽  
Boron Doped

Machine learning (ML) methods would significantly reduce the computational burden of catalysts screening for nitrogen reduction reaction (NRR).

Building Up a Picture of the Electrocatalytic Nitrogen Reduction Activity of Transition Metal Single-Atom Catalysts

2019 ◽  
Vol 141 (24) ◽  
pp. 9664-9672 ◽  
Author(s):  
Xin Liu ◽  
Yan Jiao ◽  
Yao Zheng ◽  
Mietek Jaroniec ◽  
Shi-Zhang Qiao
Keyword(s):  
Transition Metal ◽  
Single Atom ◽  
Nitrogen Reduction ◽  
Reduction Activity

Transition metal single-atom anchored g-CN monolayer for constructing high-activity multifunctional electrocatalyst

2021 ◽  
pp. 150547
Author(s):  
Yibo Chen ◽  
Yilei Yue ◽  
Chengwu Yang ◽  
Xinyu Zhang ◽  
Jiaqian Qin ◽  
...  
Keyword(s):  
Transition Metal ◽  
High Activity ◽  
Single Atom

High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation

Nano Energy ◽  
2020 ◽  
Vol 68 ◽  
pp. 104304 ◽  
Author(s):  
Tong Yang ◽  
Ting Ting Song ◽  
Jun Zhou ◽  
Shijie Wang ◽  
Dongzhi Chi ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Molybdenum Disulfide ◽  
High Throughput ◽  
High Throughput Screening ◽  
Single Atom
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