Mg is promising as a new light-weight and low-cost hydrogen-storage material. We construct a numerical model to represent the hydrogen dynamics on Mg, comprising dissociative adsorption, desorption, bulk diffusion, and chemical reaction. Our calculation shows a good agreement with experimental data for hydrogen absorption and desorption on Mg. Our model clarifies the evolution of the rate-determining processes as absorption and desorption proceed. Furthermore, we investigate the optimal condition and materials design for efficient hydrogen storage in Mg. By properly understanding the rate-determining processes using our model, one can determine the design principle for high-performance hydrogen-storage systems.

镁有望作为一种新型的轻质低成本储氢材料。我们构建了一个数值模型来表示氢在Mg上的动力学，包括解离吸附，解吸，本体扩散和化学反应。我们的计算结果与镁对氢的吸收和解吸的实验数据吻合良好。我们的模型阐明了吸收和解吸过程中速率确定过程的演变。此外，我们研究了镁有效储氢的最佳条件和材料设计。通过使用我们的模型正确理解速率确定过程，可以确定高性能储氢系统的设计原理。