Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation

2021 ◽  
pp. 8355-8362
Author(s):  
Qian Dang ◽  
Shaobin Tang ◽  
Tianyong Liu ◽  
Xiaokang Li ◽  
Xijun Wang ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Single Atom ◽  
Electronic Spin ◽  
Spin Moments

Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N

2021 ◽  
Author(s):  
Wenhui Zhong ◽  
Yue Qiu ◽  
Hujun Shen ◽  
Xijun Wang ◽  
Jianyong Yuan ◽  
...  
Keyword(s):  
Single Atom ◽  
Spin Moment ◽  
Electronic Spin

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.

Graphdiyne coordinated transition metals as single-atom catalysts for nitrogen fixation

2020 ◽  
Vol 22 (17) ◽  
pp. 9216-9224 ◽  
Author(s):  
Zhen Feng ◽  
Yanan Tang ◽  
Weiguang Chen ◽  
Yi Li ◽  
Renyi Li ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Transition Metals ◽  
Single Atom ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

2D graphdiyne is a superior candidate for dispersing single transition metal atoms, which can be used as SACs for nitrogen fixation.

scholarly journals A General Two‐Step Strategy–Based High‐Throughput Screening of Single Atom Catalysts for Nitrogen Fixation

Small Methods ◽  
2018 ◽  
Vol 3 (9) ◽  
pp. 1800376 ◽  
Author(s):  
Chongyi Ling ◽  
Yixin Ouyang ◽  
Qiang Li ◽  
Xiaowan Bai ◽  
Xin Mao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
High Throughput ◽  
High Throughput Screening ◽  
Single Atom

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).

Oxygen-Vacancy Confined Uranium Single-Atom Over Titanium Dioxide Nanosheets for Efficient Nitrogen Fixation

2022 ◽  
Author(s):  
Tao Chen ◽  
Tong Liu ◽  
Beibei Pang ◽  
Tao Ding ◽  
Wei Zhang ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Nitrogen Fixation ◽  
Oxygen Vacancy ◽  
Single Atom
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