scholarly journals Theoretical Research on Catalytic Performance of TMNxCy Catalyst for Nitrogen Reduction in Actual Water Solvent

2021 ◽  
Vol 79 (9) ◽  
pp. 1138
Author(s):  
Kun Xiong ◽  
Jiayao Chen ◽  
Na Yang ◽  
Shangkun Jiang ◽  
Li Li ◽  
...  
Keyword(s):  
Catalytic Performance ◽  
Theoretical Research ◽  
Nitrogen Reduction ◽  
Water Solvent

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.

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...

scholarly journals A Mini Review of the Preparation and Photocatalytic Properties of Two-Dimensional Materials

2020 ◽  
Vol 8 ◽  
Author(s):  
Shuhua Hao ◽  
Xinpei Zhao ◽  
Qiyang Cheng ◽  
Yupeng Xing ◽  
Wenxuan Ma ◽  
...  
Keyword(s):  
Active Sites ◽  
2D Materials ◽  
Chemical Properties ◽  
Metal Sulfide ◽  
Catalytic Performance ◽  
Theoretical Research ◽  
Single Atom ◽  
Preparation Methods ◽  
Two Dimensional Materials ◽  
Physical And Chemical

The successful preparation and application of graphene shows that it is feasible for the materials with a thickness of a single atom or few atomic layers to exist stably in nature. These materials can exhibit unusual physical and chemical properties due to their special dimension effects. At present, researchers have made great achievements in the preparation, characterization, modification, and theoretical research of 2D materials. Because the structure of 2D materials is often similar, it has a certain degree of qualitative versatility. Besides, 2D materials often carry good catalytic performance on account of their more active sites and adjustable harmonic electronic structure. In this review, taking 2D materials as examples [graphene, boron nitride (h-BN), transition metal sulfide and so on], we review the crystal structure and preparation methods of these materials in recent years, focus on their photocatalyst properties (carbon dioxide reduction and hydrogen production), and discuss their applications and development prospects in the future.

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.

Catalytic Performance of Two-Dimensional Bismuth Tuned by Defect Engineering for Nitrogen Reduction Reaction

2020 ◽  
Vol 124 (36) ◽  
pp. 19563-19570
Author(s):  
Ye Yang ◽  
Junyao Li ◽  
Keqiu Chen ◽  
Qin-jun Chen ◽  
Yexin Feng
Keyword(s):  
Catalytic Performance ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Defect Engineering ◽  
Nitrogen Reduction

A thermodynamic and kinetic study of the catalytic performance of Fe, Mo, Rh and Ru for the electrochemical nitrogen reduction reaction

2020 ◽  
Vol 22 (44) ◽  
pp. 25973-25981
Author(s):  
Jun-Lin Shi ◽  
Shi-Qin Xiang ◽  
Wei Zhang ◽  
Liu-Bin Zhao
Keyword(s):  
Potential Energy ◽  
Kinetic Study ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Potential Energy Curves ◽  
Nitrogen Reduction

Potential energy curves of Fe(110) and Rh(111) at the corresponding equilibrium electrodes.

Facet-Dependent Catalytic Performance of Au Nanocrystals for Electrochemical Nitrogen Reduction

2020 ◽  
Vol 12 (37) ◽  
pp. 41613-41619
Author(s):  
Weiqing Zhang ◽  
Yongli Shen ◽  
Fangjie Pang ◽  
Darren Quek ◽  
Wenxin Niu ◽  
...  
Keyword(s):  
Catalytic Performance ◽  
Nitrogen Reduction

scholarly journals Catalytic Descriptors to Investigate Catalytic Power in the Reaction of Haloalkane Dehalogenase Enzyme with 1,2-Dichloroethane

2021 ◽  
Vol 22 (11) ◽  
pp. 5854
Author(s):  
Xin Xin ◽  
Chen Li ◽  
Delu Gao ◽  
Dunyou Wang
Keyword(s):  
Catalytic Performance ◽  
Experimental Result ◽  
Biological Processes ◽  
Haloalkane Dehalogenase ◽  
Active Site Residues ◽  
Barrier Heights ◽  
Water Solvent ◽  
Distance Difference ◽  
Reaction In Water ◽  
Catalytic Power

Enzymes play a fundamental role in many biological processes. We present a theoretical approach to investigate the catalytic power of the haloalkane dehalogenase reaction with 1,2-dichloroethane. By removing the three main active-site residues one by one from haloalkane dehalogenase, we found two reactive descriptors: one descriptor is the distance difference between the breaking bond and the forming bond, and the other is the charge difference between the transition state and the reactant complex. Both descriptors scale linearly with the reactive barriers, with the three-residue case having the smallest barrier and the zero-residue case having the largest. The results demonstrate that, as the number of residues increases, the catalytic power increases. The predicted free energy barriers using the two descriptors of this reaction in water are 23.1 and 24.2 kcal/mol, both larger than the ones with any residues, indicating that the water solvent hinders the reactivity. Both predicted barrier heights agree well with the calculated one at 25.2 kcal/mol using a quantum mechanics and molecular dynamics approach, and also agree well with the experimental result at 26.0 kcal/mol. This study shows that reactive descriptors can also be used to describe and predict the catalytic performance for enzyme catalysis.

Double-atom catalysts for energy-related electrocatalysis applications: a theoretical perspective

2022 ◽  
Author(s):  
Donghai Wu ◽  
Bingling He ◽  
Yuanyuan Wang ◽  
Peng Lv ◽  
Dongwei Ma ◽  
...  
Keyword(s):  
Rational Design ◽  
Synergetic Effect ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Atomic Scale ◽  
Theoretical Research ◽  
Single Atom ◽  
Research Attention ◽  
Wide Range ◽  
Electrocatalytic Reactions

Abstract Due to the excellent activity, selectivity, and stability, atomically dispersed metal catalysts with well-defined structures have attracted intensive research attention. As the extension of single-atom catalyst (SAC), double-atom catalyst (DAC) has recently emerged as a research focus. Compared with SAC, the higher metal loading, more complicated and flexible active site, easily tunable electronic structure, and the synergetic effect between two metal atoms could provide DACs with better catalytic performance for a wide range of catalytic reactions. This review aims to summarize the recent advance in theoretical research on DACs for diverse energy-related electrocatalytic reactions. It starts with a brief introduction to DACs. Then an overview of the main experimental synthesis strategies of DACs is provided. Emphatically, the catalytic performance together with the underlying mechanism of the different electrocatalytic reactions, including nitrogen reduction reaction, carbon dioxide reduction reaction, oxygen reduction reaction, and oxygen and hydrogen evolution reactions, are highlighted by discussing how the outstanding attributes mentioned above affect the reaction pathway, catalytic activity, and product selectivity. Finally, the opportunities and challenges for the development of DACs are prospected to shed fresh light on the rational design of more efficient catalysts at the atomic scale in the future.

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