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 Fe3 Cluster Anchored on the C2N Monolayer for Efficient Electrochemical Nitrogen Fixation

Catalysts ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 974
Author(s):  
Bing Han ◽  
Haihong Meng ◽  
Fengyu Li ◽  
Jingxiang Zhao
Keyword(s):  
Nitrogen Fixation ◽  
First Principles ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Ammonia Gas ◽  
Nitrogen Reduction ◽  
Single Cluster ◽  
Excellent Catalytic Performance ◽  
Production Of Ammonia

Under the current double challenge of energy and the environment, an effective nitrogen reduction reaction (NRR) has become a very urgent need. However, the largest production of ammonia gas today is carried out by the Haber–Bosch process, which has many disadvantages, among which energy consumption and air pollution are typical. As the best alternative procedure, electrochemistry has received extensive attention. In this paper, a catalyst loaded with Fe3 clusters on the two-dimensional material C2N (Fe3@C2N) is proposed to achieve effective electrochemical NRR, and our first-principles calculations reveal that the stable Fe3@C2N exhibits excellent catalytic performance for electrochemical nitrogen fixation with a limiting potential of 0.57 eV, while also suppressing the major competing hydrogen evolution reaction. Our findings will open a new door for the development of non-precious single-cluster catalysts for effective nitrogen reduction reactions.

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.

scholarly journals Titelbild: Single‐Atom Iron Catalysts on Overhang‐Eave Carbon Cages for High‐Performance Oxygen Reduction Reaction (Angew. Chem. 19/2020)

2020 ◽  
Vol 132 (19) ◽  
pp. 7341-7341
Author(s):  
Chun‐Chao Hou ◽  
Lianli Zou ◽  
Liming Sun ◽  
Kexin Zhang ◽  
Zheng Liu ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
High Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Iron Catalysts

A rational study on the geometric and electronic properties of single-atom catalysts for enhanced catalytic performance

Nanoscale ◽  
2020 ◽  
Vol 12 (45) ◽  
pp. 23206-23212
Author(s):  
Qi Xue ◽  
Yi Xie ◽  
Simson Wu ◽  
Tai-Sing Wu ◽  
Yun-Liang Soo ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Geometric And Electronic Properties

We investigate the geometric and electronic properties of single-atom catalysts (SACs) for electrocatalytic CO2 reduction reaction (eCO2RR).

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
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