Li Bing, Wu Yang, Li Neng, Chen Xingzhu, Zeng Xianbing, Zhao Xiujian, Jiang Jizhou
State Key Laboratory of Silicate Materials for Architectures , Wuhan University of Technology , Wuhan , Hubei 430070 , P. R. China.
State Center for International Cooperation on Designer Low-Carbon & Environmental Materials (CDLCEM); School of Materials Science and Engineering , Zhengzhou University , Zhengzhou 45001 , China.
ACS Appl Mater Interfaces. 2020 Feb 26;12(8):9261-9267. doi: 10.1021/acsami.9b20552. Epub 2020 Feb 17.
Two-dimensional (2D) photo- and electrocatalysts play a key role in hydrogen production through water splitting, and much efforts have been undertaken to seek a low-cost and efficient alternative candidate to noble-metal Pt. Herein, the method of introducing several different transition-metal atoms to tune the catalytic properties of 2D MBene is proposed. Density functional theory calculations reveal that the H-O bonding strength can be weakened by charge transfer between the oxygen atom and the introduced single-metal atom. The weakening of the bond greatly improves the MBene catalytic activity of hydrogen evolution reaction. Interestingly, the Gibbs free energy (|Δ|) of WBO decreases from |-0.67| to 0.013 eV by embedding a V adatom. This work should initiate 2D material MBene applications in green catalysis and energy sectors.
二维（2D）光催化剂和电催化剂在通过水分解制氢过程中起着关键作用，人们已付出诸多努力来寻找一种低成本且高效的替代贵金属铂的候选材料。在此，提出了引入几种不同过渡金属原子来调节二维MBene催化性能的方法。密度泛函理论计算表明，通过氧原子与引入的单金属原子之间的电荷转移可削弱H - O键强度。该键的削弱极大地提高了MBene析氢反应的催化活性。有趣的是，通过嵌入一个V吸附原子，WBO的吉布斯自由能（|Δ|）从|-0.67|降至0.013 eV。这项工作应会开启二维材料MBene在绿色催化和能源领域的应用。
