Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations
Tao Jiang, Duy Le, Takat B. Rawal, Talat S. Rahman
Abstract
Through insights from first-principles calculations, we predict defect-laden <italic>h</italic> -BN, particularly with N vacancy, to have good propensity toward CO and CO <sub>2</sub> hydrogenation. Vibrational frequencies of CO and CO <sub>2</sub> are proposed as identifiers of defect type.
Topics & Concepts
Vacancy defectHexagonal boron nitrideMoleculeBoronAdsorptionMaterials scienceBoron nitrideHexagonal crystal systemMolecular vibrationCrystallographyChemical physicsComputational chemistryPhysical chemistryChemistryNanotechnologyOrganic chemistryGrapheneGraphene research and applicationsBoron and Carbon Nanomaterials Research2D Materials and Applications