Screening effective single-atom ORR and OER electrocatalysts from Pt decorated MXenes by first-principles calculations
Dongxiao Kan, Ruqian Lian, Dashuai Wang, Xilin Zhang, Jing Xu, Xinying Gao, Yue Yu, Gang Chen, Yingjin Wei
Abstract
Pt single atoms doped on V-, Ti-, Nb-, and Cr-based MXenes presented high catalytic performances, especially the Nb- and Cr-based ones, which were promising bifunctional ORR/OER catalysts.
Topics & Concepts
MXenesBifunctionalCatalysisMaterials scienceAtom (system on chip)DopingChemistryNanotechnologyChemical engineeringCombinatorial chemistryComputer scienceOptoelectronicsOrganic chemistryEngineeringEmbedded systemMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques2D Materials and Applications