Single atom supported on MXenes for the alkaline hydrogen evolution reaction: species, coordination environment, and action mechanism
Zijun Sun, Rui Li, Qing Xi, Fangxia Xie, Xuan Jian, Xiaoming Gao, Houfen Li, Zhuobin Yu, Jianxin Liu, Xiaochao Zhang, Yawen Wang, Yunfang Wang, Xiuping Yue, Caimei Fan
Abstract
exhibits excellent HER performance with a water decomposition potential barrier of 0.292 eV and a H adsorption Gibbs free energy of -0.041 eV. These explorations bring new prospects for single atoms supported on Mo-based MXenes in the alkaline hydrogen evolution reaction.
Topics & Concepts
MXenesGibbs free energyDensity functional theoryCatalysisChemistryDecompositionWater splittingBinding energyTransition metalHydrogenHydrogen atomMaterials scienceChemical physicsNanotechnologyInorganic chemistryChemical engineeringComputational chemistryThermodynamicsAtomic physicsBiochemistryEngineeringOrganic chemistryAlkylPhysicsPhotocatalysisMXene and MAX Phase MaterialsElectrocatalysts for Energy ConversionAdvanced Photocatalysis Techniques