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Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

Ijeoma Cynthia Onyia, Stella Ogochukwu Ezeonu, Dmitri Bessarabov, Kingsley Onyebuchi Obodo

2021Computational Materials Science36 citationsDOI

Topics & Concepts

Density functional theoryDopantMonolayerVacancy defectTransition metalEndothermic processGibbs free energyChemical physicsvan der Waals forceChemistryMaterials scienceDopingAtom (system on chip)Computational chemistryPhysical chemistryCrystallographyAdsorptionNanotechnologyThermodynamicsMoleculeOrganic chemistryOptoelectronicsComputer sciencePhysicsEmbedded systemCatalysisMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques2D Materials and Applications
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