Accelerating 2D MXene catalyst discovery for the hydrogen evolution reaction by computer-driven workflow and an ensemble learning strategy

Author:

Wang Xiaoxu12345ORCID,Wang Changxin12346ORCID,Ci Shinan7894,Ma Yuan12346ORCID,Liu Tong101112134,Gao Lei12346ORCID,Qian Ping12345ORCID,Ji Chunlin14154,Su Yanjing12346

Affiliation:

1. Beijing Advanced Innovation Center for Materials Genome Engineering

2. University of Science and Technology Beijing

3. Beijing 100083

4. China

5. Department of Physics

6. Corrosion and Protection Center

7. Science and Technology on Advanced High Temperature Structural Materials Laboratory

8. Beijing Institute of Aeronautical Materials

9. Beijing 100095

10. Beijing Key Laboratory of Cloud Computing Key Technology and Application

11. Beijing Computing Center

12. Beijing Academy of Science and Technology

13. Beijing 100094

14. Kuang-Chi Institute of Advanced Technology

15. Shenzhen

Abstract

Combining high-throughput calculation workflow with a machine learning strategy to accelerate 2D MXene HER catalyst discovery.

Funder

National Basic Research Program of China

Guangdong Province Introduction of Innovative R&D Team

Publisher

Royal Society of Chemistry (RSC)

Subject

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

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