@article{Meng2023, 
author = {Chao Meng and Yuanfeng Gao and Yue Zhou and Kang Sun and Yanmin Wang and Ye Han and Qianqian Zhao and Xuemin Chen and Han Hu and Mingbo Wu},
title = {P-band center theory guided activation of MoS2 basal S sites for pH-universal hydrogen evolution},
year = {2023},
journal = {Nano Research},
volume = {16},
number = {5},
pages = {6228-6236},
keywords = {molybdenum disulfide, p-orbital electron structure, basal S sites, hydrogen evolution, synergistic mechanism},
url = {https://www.sciopen.com/article/10.1007/s12274-022-5287-1},
doi = {10.1007/s12274-022-5287-1},
abstract = {The edge S sites of thermodynamically stable 2H MoS2 are active for hydrogen evolution reaction (HER) but the active sites are scarce. Despite the dominance of the basal S sites, they are generally inert to HER because of the low p-band center. Herein, we reported a synergistic combination of phase engineering and NH4+ intercalation to promote the HER performance of MoS2. The rational combination of 1T and 2H phases raises the p-band center of the basal S sites while the intercalated NH4+ ions further optimize and stabilize the electronic band of these sites. The S sites with regulated band structures afford moderate hydrogen adsorption, thus contributing to excellent HER performance over a wide pH range. In an acid medium, this catalyst exhibits a low overpotential of 169 mV at 10 mA·cm−2 and Tafel slope of 39 mV·dec−1 with robust stability, superior to most of recently reported MoS2-based non-noble catalysts. The combined use of in/ex-situ characterizations ravels that the appearance of more unpaired electrons at the Mo 4d-orbital reduces the d-band center which upshifts the p-band center of the adjacent S for essentially improved HER performance. This work provides guidelines for the future development of layered transition-metal-dichalcogenide catalysts.}
}