In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2

2022 ◽  
Author(s):  
Liang Xu ◽  
Miao Xie ◽  
Hao Yang ◽  
Peiping Yu ◽  
Bingyun Ma ◽  
...  
Keyword(s):  
In Silico ◽  
Reduction Reaction ◽  
Single Atom ◽  
In Silico Screening ◽  
Nitrogen Reduction

scholarly journals Adsorption-regulated precise synthesis of atomically-dispersed bimetallic Fe-Co sites on carbon for electrocatalytic nitrogen reduction reaction

2021 ◽  
Author(s):  
Shengbo Zhang ◽  
Miaomiao Han ◽  
Tongfei Shi ◽  
Haimin Zhang ◽  
Yue Lin ◽  
...  
Keyword(s):  
Bacterial Cellulose ◽  
Reduction Reaction ◽  
Single Atom ◽  
Synthetic Approach ◽  
New Paradigm ◽  
Faradaic Efficiency ◽  
Nitrogen Reduction ◽  
Site Density

Abstract The intriguing features of single-atom catalysts (SACs) could bring catalysis into a new paradigm, however, controllably synthesising SACs with desired SA loadings and coordination forms are challenging. Here, we report an adsorption-regulated approach to precisely control the synthesis of bimetallic Fe-Co SAs on carbon. Bacterial cellulose (BC) is utilised as an adsorption regulator to controllably impregnate Fe3+/Co2+ on BC and through carbonisation to anchor Fe-Co SAs on BC-derived carbon via bimetallic [(O-C2)3Fe-Co(O-C2)3] coordination with desired Fe/Co contents and atomic ratios. Under electrocatalytic nitrogen reduction reaction (NRR) conditions, [(O-C2)3Fe-Co(O-C2)3] is operando transformed to [(O-C2)3Fe-Co(O-C)C2] that promotes and sustains NRR performance. A superb ammonia yield of 574.8 ± 35.3 μg h-1 mgcat.-1 with an exceptional faradaic efficiency of 73.2 ± 4.6% are obtained from an electrocatalyst with the highest bimetallic Fe-Co site density. The exemplified synthetic approach would be of generically applicable to controllably anchor SAs on carbon that enables meaningfully investigate and rationally design SACs.

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.

Single-atom transition metals supported on black phosphorene for electrochemical nitrogen reduction

Nanoscale ◽  
2020 ◽  
Vol 12 (8) ◽  
pp. 4903-4908 ◽  
Author(s):  
Kang Liu ◽  
Junwei Fu ◽  
Li Zhu ◽  
Xiaodong Zhang ◽  
Hongmei Li ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Transition Metals ◽  
Reduction Reaction ◽  
Single Atom ◽  
High Catalytic Activity ◽  
Nitrogen Reduction ◽  
Mild Conditions ◽  
Black Phosphorene

Electrochemical nitrogen reduction reaction (NRR) is a promising route to produce ammonia under mild conditions. Single-atom W supported on BP was screened as a promising electrocatalyst with high catalytic activity, stability, and selectively for NRR.

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).

Single-Atom Fe-N4 on a Carbon Substrate for Nitrogen Reduction Reaction

2021 ◽  
Author(s):  
Yiwen Liu ◽  
Zhiqiang Zhao ◽  
Wei Wei ◽  
Xiangyuan Jin ◽  
Guo Wang ◽  
...  
Keyword(s):  
Reduction Reaction ◽  
Single Atom ◽  
Carbon Substrate ◽  
Nitrogen Reduction

Single Metal Atom Anchored on CN monolayer as an Excellent Electrocatalyst for the Nitrogen Reduction Reaction

2021 ◽  
Author(s):  
Zhaoqin Chu ◽  
Xuxin Kang ◽  
Xiangmei Duan
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Nitrogen Reduction ◽  
Metal Atoms

Based on the first-principles calculations, we have studied the behavior of single-atom catalysts formed by a series of single metal atoms (From Ti to Cu) and CN monolayer in nitrogen...

Coordination tunes the activity and selectivity of the nitrogen reduction reaction on single-atom iron catalysts: a computational study

2021 ◽  
Author(s):  
Dongxu Jiao ◽  
Yuejie Liu ◽  
Qinghai Cai ◽  
Jingxiang Zhao
Keyword(s):  
Computational Study ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Iron Catalysts ◽  
Nitrogen Reduction

By introducing B coordination, the catalytic performance of Fe-N4/G can be greatly enhanced.

scholarly journals Orbital symmetry matching: Achieving superior nitrogen reduction reaction over single-atom catalysts anchored on Mxene substrates

2021 ◽  
Vol 42 (2) ◽  
pp. 288-296 ◽  
Author(s):  
Jiale Qu ◽  
Jiewen Xiao ◽  
Hetian Chen ◽  
Xiaopeng Liu ◽  
Tianshuai Wang ◽  
...  
Keyword(s):  
Reduction Reaction ◽  
Single Atom ◽  
Orbital Symmetry ◽  
Nitrogen Reduction
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