标题: Computation-guided design and preparation of durable and efficient WC-Mo2C heterojunction for hydrogen evolution reaction

作者: Liu, W (Liu, Wei); Wang, XT (Wang, Xiting); Qu, JK (Qu, Jiakang); Ma, YS (Ma, Yongsong); Liu, XL (Liu, Xianglin); Kuai, CG (Kuai, Chunguang); Guo, YZ (Guo, Yuzheng); Yin, HY (Yin, Huayi); Wang, DH (Wang, Dihua)

来源出版物: CELL REPORTS PHYSICAL SCIENCE 卷: 3 期: 3 文献号: 100784 DOI: 10.1016/j.xcrp.2022.100784 出版年: MAR 16 2022

摘要: Molybdenum and tungsten carbides (Mo2C and WC) are promising catalysts for hydrogen evolution reaction (HER), but their electrocatalytic activities are still inferior to theoretical predictions. Herein, density functional theory (DFT) calculations imply that WC-Mo2C heterostructure may exert a high HER performance since the hybridization of WC and Mo2C can optimize the proton adsorption energy and energy barrier for water dissociation. To test this predication, we prepare the WC-Mo2C heterostructure on a flexible carbon cloth (CC) The obtained WC-Mo2C@CC exhibits notable HER activity (eta 10 = 122 mV; eta 500 = 309 mV) and stability (continuous 100 h at 500 mA cm(-2)) in alkaline media. Furthermore, a solar-panel-driven electrolyzer, including the WC-Mo2C@CC cathode and a NiFe-LDH@Ni-f anode, operates at 10 mA cm(-2) with a cell voltage of 1.51 V in 10 M KOH at 70 degrees C, demonstrating its potential for practical applications. Overall, this work offers an atomic-level insight into designing advanced carbide HER electrocatalysts.

地址: [Liu, Wei; Qu, Jiakang; Ma, Yongsong; Liu, Xianglin; Yin, Huayi; Wang, Dihua] Wuhan Univ, Sch Resource & Environm Sci, Wuhan 430072, Peoples R China.

[Liu, Wei; Qu, Jiakang; Ma, Yongsong; Liu, Xianglin; Yin, Huayi; Wang, Dihua] Wuhan Univ, Int Cooperat Base Sustainable Utilizat Resources, Wuhan 430072, Peoples R China.

[Wang, Xiting; Kuai, Chunguang; Guo, Yuzheng] Wuhan Univ, Sch Elect Engn & Automat, Wuhan 430072, Peoples R China.

[Wang, Dihua] Wuhan Univ, State Key Lab Water Resources & Hydropower Engn S, Wuhan 430072, Peoples R China.

通讯作者地址: Yin, HY; Wang, DH (通讯作者)，Wuhan Univ, Sch Resource & Environm Sci, Wuhan 430072, Peoples R China.

Yin, HY; Wang, DH (通讯作者)，Wuhan Univ, Int Cooperat Base Sustainable Utilizat Resources, Wuhan 430072, Peoples R China.

Guo, YZ (通讯作者)，Wuhan Univ, Sch Elect Engn & Automat, Wuhan 430072, Peoples R China.

Wang, DH (通讯作者)，Wuhan Univ, State Key Lab Water Resources & Hydropower Engn S, Wuhan 430072, Peoples R China.

电子邮件地址: yguo@whu.edu.cn; yinhuayi@whu.edu.cn; wangdh@whu.edu.cn

影响因子：7.832