Exploring efficient hydrogen evolution electrocatalysts of nonmetal atom doped Mo<sub>2</sub>CO<sub>2</sub> MXenes by first-principles screening
Qing Liu, Haixia Cheng, Xiao‐Xu Wang, Ping Qian
Abstract
by calculating the binding energy and explored the reason behind the variation in the binding energy. Furthermore, the origin of the HER activity difference regulated by various nonmetal dopants is explained based on the analysis of their electronic properties. We found that the number of valence electrons and Bader charge coupling of doped nonmetal atoms are effective electronic descriptors of the hydrogen adsorption strength and HER activity, which provide a clue for future prediction of highly efficient MXene-based HER catalysts.
Topics & Concepts
NonmetalMXenesDopingCatalysisDopantHydrogenChemical physicsMaterials scienceValence (chemistry)Hydrogen atomChemistryNanotechnologyMetalOrganic chemistryOptoelectronicsMetallurgyAlkylMXene and MAX Phase MaterialsElectrocatalysts for Energy ConversionAdvanced Photocatalysis Techniques