First-principles study on the dehydrogenation of Li4BN3H10 modified by Co
Xiaohua Mo, Jianqiao Liang, Wenhan Wang, Weiqing Jiang
Topics & Concepts
DehydrogenationDissociation (chemistry)CASTEPCatalysisDopantDopingHydrogenChemistryMaterials scienceBond-dissociation energyPhysical chemistryDesorptionDensity functional theoryComputational chemistryOrganic chemistryAdsorptionOptoelectronicsHydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchSuperconductivity in MgB2 and Alloys