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...

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

2021 ◽  
Vol 12 (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.

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

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...

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.

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.

Polyoxometalate Cluster Based Single Atom Catalyst for NH3 Synthesis via an Enzymatic Mechanism

2021 ◽  
Author(s):  
Shamraiz Hussain Talib ◽  
Xiaohu Yu ◽  
Zhansheng Lu ◽  
Khalil Ahmad ◽  
Tongtong Yang ◽  
...  
Keyword(s):  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Enzymatic Mechanism ◽  
Mild Conditions ◽  
New Strategy

NH3 synthesis by electrochemical N2 reduction reaction (eNRR) under mild conditions has attracted much attention. Here, by means of first principles calculations, we propose a new strategy using a transition...

Clustering feature of metal atoms in pentacene molecular solids: first-principles study

2021 ◽  
Author(s):  
Shunta Watanabe ◽  
Yoko Tomita ◽  
Kohei Kawabata ◽  
Takashi NAKAYAMA
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
The Other ◽  
Molecular Devices ◽  
Molecular Solids ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Metal Atoms ◽  
Other Hand ◽  
Impurity Metal

Abstract Metal-atom contamination often induces the degradation of organic molecular devices. In this work, we studied clustering feature of Au and Al impurity metal atoms in pentacene solids by the first-principles calculations. We found that Au atoms prefer to produce clusters in a molecule-edge space due to the strong bonding among Au atoms, and such clusters can increase their sizes by producing molecule vacancies. On the other hand, Al atom prefers to locate separately around the center of pentacene molecules due to the strong bonding between Al atom and surrounding molecules, which produces the scattering distribution of Al atoms in pentacene solids.

scholarly journals Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts

2017 ◽  
Vol 19 (44) ◽  
pp. 30069-30077 ◽  
Author(s):  
Shu-Long Li ◽  
Hui Yin ◽  
Xiang Kan ◽  
Li-Yong Gan ◽  
Udo Schwingenschlögl ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Transition Metal Atoms

We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts.

Single-atom metal-modified graphenylene as a high-activity catalyst for CO and NO oxidation

2020 ◽  
Vol 22 (28) ◽  
pp. 16224-16235 ◽  
Author(s):  
Yanan Tang ◽  
Weiguang Chen ◽  
Hongwei Zhang ◽  
Zhiwen Wang ◽  
Da Teng ◽  
...  
Keyword(s):  
High Activity ◽  
Metal Atom ◽  
First Principles ◽  
No Oxidation ◽  
Single Atom ◽  
First Principles Calculations ◽  
Adsorption Behaviors ◽  
Activity Catalyst

Herein, the adsorption behaviors and interactions of different gas species on single-metal atom-anchored graphenylene (M–graphenylene, M = Mn, Co, Ni, and Cu) sheets were investigated by first-principles calculations.

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