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First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Si-doped Mg2Ni and Mg2NiH4

Bingjie Liu, Shihai Guo, Zhenyu Hou, Chen Li, Xing Mu, Lihong Xu, Dongliang Zhao

2023Journal of Physics and Chemistry of Solids10 citationsDOI

Topics & Concepts

Hydrogen storageChemical stabilityEnthalpyHydrideCrystal structureMaterials scienceHydrogenElectronic structureDensity functional theoryCrystal structure predictionDopingThermodynamicsDesorptionCrystal (programming language)Covalent bondStandard enthalpy of formationPhysical chemistryCrystallographyChemistryComputational chemistryOrganic chemistryAdsorptionOptoelectronicsComputer sciencePhysicsProgramming languageHydrogen Storage and MaterialsAmmonia Synthesis and Nitrogen ReductionSuperconductivity in MgB2 and Alloys
First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Si-doped Mg2Ni and Mg2NiH4 | Litcius