Effect of Surface Charge Distribution of Phosphorus-Doped MoS2 on Hydrogen Evolution Reaction

doi:10.1021/acsaem.1c00485

HFCAS OpenIR

	Effect of Surface Charge Distribution of Phosphorus-Doped MoS2 on Hydrogen Evolution Reaction
	Peng, Chunlian 1; Song, Lili 1; Wang, Lian 1; Yang, Fan 1; Ding, Jianjun 2; Huang, Fangzhi 3; Wang, Yuqiao 1
	2021-05-24
发表期刊	ACS APPLIED ENERGY MATERIALS
ISSN	2574-0962
通讯作者	Ding, Jianjun(dingjj@rntek.cas.cn) ; Huang, Fangzhi(hfz@ahu.edu.cn) ; Wang, Yuqiao(yqwang@seu.edu.cn)
摘要	MoS2 used for effective hydrogen evolution mainly depends on the activity of Mo-S edge sites. The exposure of abundant active edge sites has become an important way to broadly enhance the MoS2 catalytic activity. However, it is difficult to establish a visual evaluation method to determine the intrinsic catalysis of MoS2. Herein, the effect of surface charge distribution of phosphorus-doped MoS2 on hydrogen evolution can be visually described by mapping the differential charge density. The design and analysis are based on density functional theory calculations with the comparison of the electronic structure before and after nonmetal atom doping. Furthermore, the atom interaction before and after doping can be extracted by the projected crystal orbital Hamiltonian population (pCOHP). The bond strength between sulfur and hydrogen atoms is measured with the integrated COHP (ICOHP). Due to electronegativity difference, phosphorus doping causes the electron rearrangement around Mo and S atoms. The doped phosphorus acts as a bridge to more uniformly improve the charge gradient distribution between Mo and S atoms. Meanwhile, phosphorus doping reduces the hydrogen adsorption energy on the S atom surface, ensuring that the free energy of hydrogen evolution is effectively reduced by moderate doping. The hydrogen evolution reaction can achieve a low overpotential of 152 mV at 1 mA cm(-2), a Tafel slope of 86 mV dec(-1), and a continuous 30 h operation. We have explored an effective method for designing efficient catalysts by combining theory with experiment.
关键词	catalysis phosphorus doping surface charge distribution density functional theory hydrogen evolution reaction
DOI	10.1021/acsaem.1c00485
关键词[WOS]	MONOLAYER MOS2 ; DEFECT ; OXIDE
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[61774033]
项目资助者	National Natural Science Foundation of China
WOS研究方向	Chemistry ; Energy & Fuels ; Materials Science
WOS类目	Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS记录号	WOS:000656119600062
出版者	AMER CHEMICAL SOC
引用统计	被引频次：23[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/123797
专题	中国科学院合肥物质科学研究院
通讯作者	Ding, Jianjun; Huang, Fangzhi; Wang, Yuqiao
作者单位	1.Southeast Univ, Inst Adv Mat, Sch Chem & Chem Engn, Nanjing 211189, Jiangsu, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Hefei Inst Phys Sci, Hefei 230031, Peoples R China 3.Anhui Univ, Sch Chem & Chem Engn, Hefei 230601, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Peng, Chunlian,Song, Lili,Wang, Lian,et al. Effect of Surface Charge Distribution of Phosphorus-Doped MoS2 on Hydrogen Evolution Reaction[J]. ACS APPLIED ENERGY MATERIALS,2021,4.
APA	Peng, Chunlian.,Song, Lili.,Wang, Lian.,Yang, Fan.,Ding, Jianjun.,...&Wang, Yuqiao.(2021).Effect of Surface Charge Distribution of Phosphorus-Doped MoS2 on Hydrogen Evolution Reaction.ACS APPLIED ENERGY MATERIALS,4.
MLA	Peng, Chunlian,et al."Effect of Surface Charge Distribution of Phosphorus-Doped MoS2 on Hydrogen Evolution Reaction".ACS APPLIED ENERGY MATERIALS 4(2021).