氧化铍团簇上显著的储氢：第一性原理计算
Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First Principles Calculations
摘要：
由于目前的运输部门是最大的石油消费者，并随后对主要的空气污染物负责，因此不可避免地将替代性可再生能源用于车辆应用。氢能似乎是一个有希望的候选者。为了探索实现固态高容量储氢的可能性，我们进行了第一性原理密度泛函理论计算的氢存储性能的氧化铍簇（BeO）$_{n}$（n=2 - 8）。我们观察到，极性BeO键是负责H $_{2}$吸附。铍原子的凝聚力的问题不会出现，因为它们是BeO团簇的一个组成部分。（BeO）$_{n}$（n=2 - 8）吸附8- 12 H $_{2}$分子，其吸附能在可逆储氢的理想范围内。吸附在BeO簇上的H $_{2}$的重量密度满足推荐用于机载实际应用的最终7.5重量%极限。总之，氧化铍团簇表现出显著的固态储氢。
英文摘要：
Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy seems to be a promising candidate. To explore the possibility of achieving a solid-state high-capacity storage of hydrogen for onboard applications, we have performed first principles density functional theoretical calculations of hydrogen storage properties of beryllium oxide clusters (BeO)$_{n}$ (n=2 -- 8). We observed that polar BeO bond is responsible for H$_{2}$ adsorption. The problem of cohesion of beryllium atoms does not arise, as they are an integral part of BeO clusters. The (BeO)$_{n}$ (n=2 -- 8) adsorbs 8--12 H$_{2}$ molecules with an adsorption energy in the desirable range of reversible hydrogen storage. The gravimetric density of H$_{2}$ adsorbed on BeO clusters meets the ultimate 7.5 wt% limit, recommended for onboard practical applications. In conclusion, beryllium oxide clusters exhibit a remarkable solid-state hydrogen storage.
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