期刊
APPLIED SURFACE SCIENCE
卷 511, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2020.145393
关键词
Multifunctional electrocatalyst; Metal-organic frameworks; Fe-PTC; First-principles calculations; P-band center
类别
资金
- Basic Research Project of Natural Science Foundation of Shandong Province [ZR2018ZB0751]
- National Natural Science Foundation of China [11774201]
- Taishan Scholar Program of Shandong Province
Integrating high efficiency hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) in multifunctional electrocatalysts is attractive for the unitized regenerative fuel cells and overall water splitting technologies. We demonstrated from first-principles calculations the recently- synthesized two-dimensional (2D) metal-organic frameworks (MOFs), namely transition metal 1,2,3,4,5,6,7,8,9,10,11,12-perthiolated coronene (TM-PTC) have multifunctional electrocatalytic activity for HER, OER and ORR. In particular, Fe-PTC monolayer can serve as a trifunctional electrocatalyst for overall water splitting and rechargeable metal-air battery with low overpotentials comparable to those of the well-developed unifunctional electrocatalysts. The origins of the trifunctional electrocatalytic activity were also discussed. This work is expected to open an avenue for the design of highly-efficient multifunctional electrocatalysts.
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