Effect of Surface Charge Distribution of Phosphorus-Doped MoS2 on Hydrogen Evolution Reaction
文献类型：期刊论文
| 作者 | Peng, Chunlian2; Song, Lili2; Wang, Lian2; Yang, Fan2; Ding, Jianjun1; Huang, Fangzhi3; Wang, Yuqiao2 |
| 刊名 | ACS APPLIED ENERGY MATERIALS
 |
| 出版日期 | 2021-05-24 |
| 卷号 | 4 |
| 关键词 | catalysis phosphorus doping surface charge distribution density functional theory hydrogen evolution reaction |
| ISSN号 | 2574-0962 |
| DOI | 10.1021/acsaem.1c00485 |
| 通讯作者 | Ding, Jianjun(dingjj@rntek.cas.cn) ; Huang, Fangzhi(hfz@ahu.edu.cn) ; Wang, Yuqiao(yqwang@seu.edu.cn) |
| 英文摘要 | 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. |
| WOS关键词 | MONOLAYER MOS2 ; DEFECT ; OXIDE |
| 资助项目 | National Natural Science Foundation of China[61774033] |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000656119600062 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/123796]  |
| 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.Chinese Acad Sci, Inst Solid State Phys, Hefei Inst Phys Sci, Hefei 230031, Peoples R China 2.Southeast Univ, Inst Adv Mat, Sch Chem & Chem Engn, Nanjing 211189, Jiangsu, 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). |
入库方式： OAI收割
来源：合肥物质科学研究院
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