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A comparative investigation of penta-graphene and Pt single atom@penta-graphene in H2 and O2 detection: DFT study with assessment of the van der Waals density functionals

Razieh Habibpour, Aidin Ahmadi, Mahdi Faghihnasiri, Parisa Amani

2020Applied Surface Science15 citationsDOI

Topics & Concepts

van der Waals forceGrapheneDensity functional theoryBand gapAdsorptionSemimetalSemiconductorLocal-density approximationAtom (system on chip)Materials scienceChemistryAtomic physicsNanotechnologyComputational chemistryPhysical chemistryPhysicsMoleculeOptoelectronicsEmbedded systemComputer scienceOrganic chemistryGas Sensing Nanomaterials and SensorsGraphene research and applicationsCatalytic Processes in Materials Science
A comparative investigation of penta-graphene and Pt single atom@penta-graphene in H2 and O2 detection: DFT study with assessment of the van der Waals density functionals | Litcius