期刊
NANOSCALE
卷 11, 期 2, 页码 454-458出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8nr05900d
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资金
- National Key Research and Development Program of China [2017YFA0204800, 2017YFB0701600]
- National Natural Science Foundation of China [51761145013, 21673149, 21703145]
- Fund for Collaborative Innovation Center of Suzhou Nano Science Technology
- Priority Academic Program Development of Jiangsu Higher Education Institutions
- Postgraduate Research & Practice Innovation Program of Jiangsu Province [KYCX17_2047]
The design and synthesis of electrocatalysts with controllable active sites are highly desirable for producing hydrogen. Inspired by the experimental realization of two-dimensional metal-organic framework (2D-MOF) nanosheets, a computational screening was performed to find out the optimal single-atom catalysts for the hydrogen evolution reaction (HER) from 36 2D-MOFs composed of transition metal and benzene-like molecular ligands. Through first-principles calculations, six configurations were identified as potential catalysts for the HER with performance comparable to those of Pt-based catalysts due to the near-zero Gibbs free energy and favourable activation barriers originating from their appropriate d-orbital bonding mechanism with atomic hydrogen.
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