Journal
APPLIED SURFACE SCIENCE
Volume 495, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2019.143623
Keywords
Electrocatalysts; Hydrogen evolution reaction; TiF3; First-principles calculations; D-band center
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Funding
- National Natural Science Foundation of China [11774201]
- Basic Research Project of Natural Science Foundation of Shandong Province [ZR2018ZB0751]
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Hydrogen evolution reaction (HER) plays an important role in water splitting to produce hydrogen. The high price of precious platinum-based catalysts that are the best HER electrocatalysts by now hampers the commercial application. Low-cost, earth-abundant and highly-efficient HER electrocatalysts are thus long-desired. On the basis of first-principles calculations, we investigated the HER electrocatalytic performance of the non-precious TiF3 and its analogs. Our calculations showed that TiF3 and WO3 can serve as efficient HER electrocatalysts with the overpotentials comparable to those of the platinum-based catalysts. To uncover the origins of electrocatalytic performance, we established a relationship between the surface adsorption ability of a material and its electronic structure. The low HER overpotentials, unique porous structure and high abundance in earth make these materials promising candidates for high-performance HER electrocatalysts.
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