Revealing the role of grain boundaries in magnesium-based hydrogen storage: insights into adsorption and dissociation
Xiaotian Tang, Jianghao Cai, Tongao Yao, Zhuoran Xu, Yuxuan Liu, Zhiwei Miao, Chu Wang, Man Shu, Kewen Guo, Zhengyang Gao, Xuqiang Shao, Weijie Yang
Abstract
A reversed-volcano relation between H 2 dissociation barriers and grain boundary angle in Mg is revealed. The χ gem descriptor explains this trend, informing microstructure design for improved hydrogen storage kinetics.
Topics & Concepts
Grain boundaryDissociation (chemistry)AdsorptionHydrogenMicrostructureMaterials scienceChemical physicsThermodynamicsChemistryCrystallographyChemical engineeringPhysical chemistryMineralogyMetallurgyHydrogen Storage and MaterialsMagnesium Alloys: Properties and ApplicationsPhosphorus and nutrient management