Tuning the electronic properties of asymmetric YZrCOF MXene for water splitting applications: an <i>ab initio</i> study
Mounir Ould-Mohamed, Tarik Ouahrani, Chewki Ougherb, R. Franco, Daniel Errandonea
Abstract
molecules from water splitting. We also report the outcome of the strain effect on the electrical and photocatalytic characteristics of the studied material. We will demonstrate that even under a large strain, the YZrCOF monolayer is stable and useful for photocatalytic applications.
Topics & Concepts
Ab initioCatalysisWater splittingElectronic structureAb initio quantum chemistry methodsMaterials scienceComputational chemistryNanotechnologyChemical physicsChemistryPhotocatalysisOrganic chemistryMoleculeMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques2D Materials and Applications