Lochan Rohini C, Head-Gordon Martin
Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA 94720, USA.
Phys Chem Chem Phys. 2006 Mar 28;8(12):1357-70. doi: 10.1039/b515409j. Epub 2006 Feb 13.
Intermolecular interactions between H2 and ligands, metals, and metal-ligand complexes determine the binding affinities of potential hydrogen storage materials (HSM), and thus their extent of potential for practical use. A brief survey of current activity on HSM is given. The key issue of binding strengths is examined from a basic perspective by surveying the distinct classes of interactions (dispersion, electrostatics, orbital interactions) in first a general way, and then in the context of calculated binding affinities for a range of model systems.
H₂与配体、金属以及金属-配体配合物之间的分子间相互作用决定了潜在储氢材料（HSM）的结合亲和力，进而决定了它们实际应用的潜在程度。本文简要概述了当前HSM的研究活动。通过首先以一般方式考察不同类型的相互作用（色散、静电、轨道相互作用），然后在一系列模型系统计算结合亲和力的背景下，从基本角度研究了结合强度的关键问题。
