Data-driven pursuit of electrochemically stable 2D materials with basal plane activity toward oxygen electrocatalysis

Author:

Guo Xiangyu1234ORCID,Zhang Shengli5ORCID,Kou Liangzhi6,Yam Chi-Yung278,Frauenheim Thomas279,Chen Zhongfang10ORCID,Huang Shiping1ORCID

Affiliation:

1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China

2. Beijing Computational Science Research Center (CSRC), Beijing 100193, China

3. Bremen Center for Computational Materials Science, University of Bremen, Bremen 28359, Germany

4. Institute for Functional Intelligent Materials, National University of Singapore, Singapore, 117544, Singapore

5. MIIT Key Laboratory of Advanced Display Materials and Devices, Ministry of Industry and Information Technology, Institute of Optoelectronics & Nanomaterials, Nanjing University of Science and Technology, Nanjing 210094, China

6. School of Mechanical, Medical and Process Engineering, Queensland University of Technology, QLD, 4000, Australia

7. Shenzhen JL Computational Science and Applied Research Institute, Shenzhen 518110, China

8. Shenzhen Institute for Advanced Study, University of Electronic Science and Technology of China, Shenzhen, 518000, China

9. School of Science, Constructor University, Bremen 28759, Germany

10. Department of Chemistry, University of Puerto Rico, Rio Piedras, San Juan, Puerto Rico 00931, USA

Abstract

We presented a data-driven framework for a discovery of high-performance 2D catalysts. 24 stable and active ORR catalysts and 2 OER catalysts were identified, and the strategy for evaluating electrochemical stability of materials was proposed.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

Ministry of Education - Singapore

Publisher

Royal Society of Chemistry (RSC)

Subject

Pollution,Nuclear Energy and Engineering,Renewable Energy, Sustainability and the Environment,Environmental Chemistry

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