Abstract

Cationic clusters of gold, containing up to 8 atoms, and decorated with molecular hydrogen and water, were investigated with mass spectrometry. The clusters were grown as neutrals in superfluid helium nanodroplets that were ionized by electron impact. The resulting gas phase cluster cations exhibit magic sizes corresponding to the number of H₂ molecules that form the first solvation layer, consistent with previous findings. The presence of water is found to efficiently displace hydrogen, one H₂ molecule for each H₂O. Our calculations show that the binding energy of water to the charged gold clusters is about twice as large as for hydrogen, though this depends on the charge of the clusters. This suggests that residual water could reduce the efficiency for metal particles to chemically store hydrogen gas, a promising technique for hydrogen fuel storage.

Graphical abstract

中文翻译：

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氦纳米液滴中的氢化金簇：H 2 O置换H 2

摘要

用质谱研究了最多含8个原子并用分子氢和水修饰的金的阳离子簇。团簇在超流体氦纳米液滴中生长为中性粒子，该纳米液滴通过电子撞击被电离。所得的气相簇阳离子显示出与形成第一溶剂化层的H ₂分子数量相对应的魔术尺寸，与先前的发现一致。发现水的存在可以有效地置换氢，每个H ₂都有一个H ₂分子O.我们的计算表明，水与带电的金簇的结合能约为氢的两倍，尽管这取决于簇的电荷。这表明残留的水可能会降低金属颗粒化学存储氢气的效率，这是一种有前途的氢燃料存储技术。

图形概要