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

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01963a ◽

2020 ◽

Vol 22 (25) ◽

pp. 13981-13988 ◽

Cited By ~ 4

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.

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

Journal of Materials Chemistry A ◽

10.1039/d1ta08877g ◽

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05725h ◽

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...

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Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer

Nature Communications ◽

10.1038/s41467-021-25426-5 ◽

2021 ◽

Vol 12 (1) ◽

Cited By ~ 1

Author(s):

Lin Ju ◽

Xin Tan ◽

Xin Mao ◽

Yuantong Gu ◽

Sean Smith ◽

...

Keyword(s):

First Principles ◽

Catalytic Performance ◽

Reduction Reaction ◽

Single Atom ◽

Effective Control ◽

First Principles Calculations ◽

Electrocatalytic Reduction ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Ferroelectric Switching

AbstractEfficient and selective CO2 electroreduction into chemical fuels promises to alleviate environmental pollution and energy crisis, but it relies on catalysts with controllable product selectivity and reaction path. Here, by means of first-principles calculations, we identify six ferroelectric catalysts comprising transition-metal atoms anchored on In2Se3 monolayer, whose catalytic performance can be controlled by ferroelectric switching based on adjusted d-band center and occupation of supported metal atoms. The polarization dependent activation allows effective control of the limiting potential of CO2 reduction on TM@In2Se3 (TM = Ni, Pd, Rh, Nb, and Re) as well as the reaction paths and final products on Nb@In2Se3 and Re@In2Se3. Interestingly, the ferroelectric switching can even reactivate the stuck catalytic CO2 reduction on Zr@In2Se3. The fairly low limiting potential and the unique ferroelectric controllable CO2 catalytic performance on atomically dispersed transition-metals on In2Se3 clearly distinguish them from traditional single atom catalysts, and open an avenue toward improving catalytic activity and selectivity for efficient and controllable electrochemical CO2 reduction reaction.

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First-principles study on Fe2B2 as efficient catalyst for nitrogen reduction reaction

Chinese Chemical Letters ◽

10.1016/j.cclet.2021.02.043 ◽

2021 ◽

Cited By ~ 1

Author(s):

Wei Song ◽

Jia Wang ◽

Ling Fu ◽

Chaozheng He ◽

Chenxu Zhao ◽

...

Keyword(s):

First Principles ◽

Reduction Reaction ◽

Efficient Catalyst ◽

Nitrogen Reduction ◽

First Principles Study

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Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

Journal of Materials Chemistry A ◽

10.1039/d1ta03177e ◽

2021 ◽

Author(s):

Simran Kumari ◽

Philippe Sautet

Keyword(s):

Heterogeneous Catalysis ◽

Metal Atom ◽

Tin Oxide ◽

Indium Tin Oxide ◽

First Principles ◽

Catalytic Performance ◽

Small Cluster ◽

Single Atom ◽

First Principles Calculations ◽

Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

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First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06617f ◽

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.

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Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽

10.1039/c7ra06939a ◽

2017 ◽

Vol 7 (65) ◽

pp. 41057-41062 ◽

Cited By ~ 1

Author(s):

Xiaofeng Yang ◽

Zongbao Li ◽

Xinyu Li ◽

Ao Wang ◽

Lichao Jia ◽

...

Keyword(s):

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Relative Stability ◽

Reduction Reaction ◽

First Principles Calculations ◽

First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

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