Computational assessment of novel KBaMH6 (M = Co, Rh, Ir) complex hydrides for hydrogen storage applications: A DFT and AIMD insight
Hameed T. Abdulla, Nawzad A. Abdulkareem, Diyar Sadiq, Heider A. Abdulhussein, Asif Hosen, Zehbah Ali Mohammed Al-Ahmed, N.S. Abd EL‐Gawaad
Topics & Concepts
Hydrogen storageHydrogenHydrideDensity functional theoryMaterials scienceChemical physicsBand gapThermal stabilityStructural stabilityPhononElectronic structureChemical stabilityElectronic band structureDispersion (optics)Transition metalEnergy storageNanotechnologyComputational chemistryAb initio quantum chemistry methodsMoleculeHydrogen fuelChemistryAbsorption edgeUltravioletThermalAbsorption (acoustics)Physical chemistryHydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchRare-earth and actinide compounds