Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study

2020 ◽  
Vol 22 (25) ◽  
pp. 13981-13988 ◽  
Author(s):  
Yao Tan ◽  
Ying Xu ◽  
Zhimin Ao
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Computational Study ◽  
Reduction Reaction ◽  
Transition Metal Atom ◽  
First Principles Calculations ◽  
Nitrogen Reduction ◽  
Effective Catalyst

In this work, we explored the feasibility of transition metal atom embedded stanene as an effective catalyst for the nitrogen reduction reaction (NRR) based on first-principles calculations.

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.

Single Transition Metal Atom Anchored on VSe2 as Electrocatalyst for Nitrogen Reduction Reaction

2021 ◽  
pp. 152272
Author(s):  
Jiahui Wang ◽  
Zhifen Luo ◽  
Xicheng Zhang ◽  
Xian Zhang ◽  
Junqin Shi ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
Reduction Reaction ◽  
Transition Metal Atom ◽  
Nitrogen Reduction ◽  
Single Transition

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...

The magnetic and optical properties of 3d transition metal doped SnO2 nanosheets

RSC Advances ◽  
2015 ◽  
Vol 5 (31) ◽  
pp. 24306-24312 ◽  
Author(s):  
Yong Feng ◽  
Wei-Xiao Ji ◽  
Bao-Jun Huang ◽  
Xin-lian Chen ◽  
Feng Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
First Principles Calculations ◽  
Metal Doped

Based on first-principles calculations, we study the electronic structure, magnetic properties and optical properties of transition metal atom doped SnO2NSs.

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.

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...

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