氢在双金属类分子氢化物中的两性行为
Amphoteric behavior of Hydrogen in Bimetallic Molecular like Hydrides
摘要：
通常，氢在固体中将采用+1、0或-1氧化态，这取决于它所占据的化学环境。通常，存在一些例外情况，其中氢在相同的结构框架中表现出阴离子和阳离子行为。在这项研究中，我们简要地探讨了一个两性行为的氢存在于氨合硼氢化物与化学式M1 M2（BH 4）3（NH3）2（M1= Na; M2 = Zn，Mg）使用最先进的密度泛函计算。为了建立M1 M2（BH 4）3（NH 3）2中氢的两性行为，我们用偏态密度、电荷密度、电子局域化函数和Born有效电荷等方法对M1 M2（BH 4）3（NH 3）2中氢的化学键进行了详细的分析。从这些分析中，我们发现更接近硼的氢处于负氧化态，而更接近氮的氢处于正氧化态。氢在固体中的两性行为的建立对储氢的应用有很大的意义。
英文摘要：
Generally hydrogen will adopt the +1, 0 or -1 oxidation state in solids depending upon the chemical environment it occupy. Typically, there are some exceptional cases in which hydrogen exhibits both anionic and cationic behavior in the same structural frame works. In this study we briefly explore an amphoteric behavior of hydrogen present in ammine bimetallic borohydrides with the chemical formula M1M2 (BH4)3 (NH3)2 (M1= Na; M2 = Zn, Mg) using the state-of-the-art density functional calculations. In order to establish the amphoteric behavior of hydrogen in M1M2 (BH4)3 (NH3)2, we have made detailed chemical bonding analyses using partial density of states, charge density, electron localization function, and Born effective charge. From these analyses we found that the hydrogen closer to boron is in negative oxidation state whereas the hydrogen closer to nitrogen is in positive oxidation state. The establishment of the present of hydrogen with amphoteric behavior in solids has large implication on hydrogen storage application.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
