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First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene

Chao Wang, Caihong Gao, Jianhua Hou, Qian Duan

2022Journal of Molecular Modeling16 citationsDOI

Topics & Concepts

MonolayerBoropheneAdsorptionPhysisorptionChemisorptionDensity functional theoryGrapheneMaterials scienceChemical physicsDensity of statesDopingMoleculeCharge densityNanotechnologyComputational chemistryChemistryPhysical chemistryCondensed matter physicsOrganic chemistryPhysicsOptoelectronicsQuantum mechanicsGraphene research and applicationsBoron and Carbon Nanomaterials Research2D Materials and Applications
First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene | Litcius