Rational design of highly efficient MXene-based catalysts for the water-gas-shift reaction
Zhe Zhang, Baobing Zheng, Hao Tian, Yanling He, Xiang Huang, Sajjad Ali, Hu Xu
Abstract
are in the range from 0.15 eV to 0.39 eV, indicating that WGS can occur at much lower temperatures. Furthermore, a comprehensive microkinetic model is constructed to describe the turnover frequencies (TOF) for the product under the steady-state conditions. More importantly, there is a perfect linear scaling relationship between the rate-determining barriers of the WGS and the free energy of the adsorbed hydrogen. Besides, the potential energy diagrams for CO reforming reveal that the F terminations introduced in experiments have only a slight influence on the catalytic performance of the oxygen-terminated MXenes. Our work not only opens a new avenue towards the WGS reaction but also provides many ideal catalysts for hydrogen production.