Ni-induced photoabsorption and hydrogen desorption on the Li–Mg hydrides using ab initio calculation
Karnchana Sathupun, Thiti Bovornratanaraks, Prayoonsak Pluengphon
Topics & Concepts
DopantSupercellAb initioDensity functional theoryHydrogenAb initio quantum chemistry methodsHydrideVacancy defectDopingElectronic structureBand gapChemistryPhysical chemistryMaterials scienceComputational chemistryCrystallographyMoleculeOptoelectronicsPhysicsOrganic chemistryThunderstormMeteorologyHydrogen Storage and MaterialsAmmonia Synthesis and Nitrogen ReductionNuclear Materials and Properties