Effect of protective layer from in-situ heteroatom incorporation on the hydriding reaction of Mg(0001): A density functional theory study
Haipeng Chen, Peinan Hao, Jiameng Liu, Guangqing Zhou, Xianli Lv, Ruoyu Zhang, Yiting Wei, Pei Liu, Baozhong Liu, Pei Liu, Baozhong Liu
Topics & Concepts
Density functional theoryIn situHeteroatomLayer (electronics)ChemistryMaterials scienceInorganic chemistryComputational chemistryNanotechnologyOrganic chemistryRing (chemistry)Hydrogen Storage and MaterialsAmmonia Synthesis and Nitrogen ReductionMXene and MAX Phase Materials