Role of native defects and the effects of metal additives on the kinetics of magnesium borohydride
文献信息
Di Wang, Fusheng Yang, Zhen Wu, Le Wu, Zaoxiao Zhang
Magnesium borohydride (Mg(BH4)2) has been considered as a potential material for hydrogen storage. In this paper, density functional theory studies have been carried out on native point defects and electrically active impurities (Ni and Ti) in Mg(BH4)2. A detailed analysis of the geometrical structures, energetics and migration of the defects reveals that hydrogen related defects are charged and their formation energies are Fermi-level dependent. We propose a specific mechanism for the decomposition of Mg(BH4)2: the self-diffusion of Mgi2+ is the rate-limiting process for decomposing Mg(BH4)2. Moreover, Ni and Ti impurities can tailor the hydrogen desorption kinetics of Mg(BH4)2 by shifting the Fermi level, but the effects of impurities on shifting the Fermi levels are related to how the impurity is incorporated into Mg(BH4)2.
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














