期刊
NANO LETTERS
卷 14, 期 3, 页码 1381-1387出版社
AMER CHEMICAL SOC
DOI: 10.1021/nl404444k
关键词
Molybdenum disulfide; hydrogen evolution; support interactions; van der Waals; density functional theory
类别
资金
- NSF GRFP [DGE-114747]
- U.S. Department of Energy (DOE), Office of Basic Energy Sciences
The hydrogen evolution reaction (HER) on supported MoS2 catalysts is investigated using periodic density functional theory, employing the new BEEF-vdW functional that explicitly takes long-range van der Waals (vdW) forces into account. We find that the support interactions involving vdW forces leads to significant changes in the hydrogen binding energy, resulting in several orders of magnitude difference in HER activity. It is generally seen for the Mo-edge that strong adhesion of the catalyst onto the support leads to weakening in the hydrogen binding. This presents a way to optimally tune the hydrogen binding on MoS2 and explains the lower than expected exchange current densities of supported MoS2 in electrochemical H-2 evolution studies.
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