Using the NN dipole as a theoretical indicator for estimating the electrocatalytic performance of active sites in the nitrogen reduction reaction: single transition metal atoms embedded in two dimensional phthalocyanine-Reference-Cited by-同舟云学术

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Using the NN dipole as a theoretical indicator for estimating the electrocatalytic performance of active sites in the nitrogen reduction reaction: single transition metal atoms embedded in two dimensional phthalocyanine

Published:2020 Issue:7 Volume:8 Page:3598-3605
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Liu Fangfang¹²³⁴⁵,Song Luying¹²³⁴⁵,Liu Yunxia¹²³⁴⁵,Zheng Fangfang¹²³⁴⁵,Wang Lu¹²³⁴⁵^ORCID,Palotás Krisztián⁶⁷⁸⁹¹⁰,Lin Haiping¹²³⁴⁵^ORCID,Li Youyong¹²³⁴⁵^ORCID

Affiliation:

1. Institute of Functional Nano & Soft Materials (FUNSOM)

2. Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices

3. Joint International Research Laboratory of Carbon-Based Functional Materials and Devices

4. Soochow University

5. Suzhou

6. Wigner Research Center for Physics

7. Hungarian Academy of Sciences

8. 1525 Budapest

9. Hungary

10. MTA-SZTE Reaction Kinetics and Surface Chemistry Research Group

Abstract

The dipole of the NN triple bond in an adsorbed N₂ molecule as an efficient theoretical indicator for estimating NRR activities.

Funder

National Natural Science Foundation of China

Collaborative Innovation Center of Suzhou Nano Science and Technology

Priority Academic Program Development of Jiangsu Higher Education Institutions

Higher Education Discipline Innovation Project

National Basic Research Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/TA/C9TA12345H

Reference53 articles.

1. Rational design of electrocatalysts and photo(electro)catalysts for nitrogen reduction to ammonia (NH3) under ambient conditions

2. Review of electrochemical ammonia production technologies and materials

3. Haber Process Made Efficient by Hydroxylated Graphene: Ab Initio Thermochemistry and Reactive Molecular Dynamics

4. Electrochemical Reduction of N2under Ambient Conditions for Artificial N2Fixation and Renewable Energy Storage Using N2/NH3Cycle

5. Non-Transition-Metal Catalytic System for N2 Reduction to NH3: A Density Functional Theory Study of Al-Doped Graphene

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