Showing papers by "Xiaolong Zou published in 2010"
TL;DR: In this article, the feasibility to store hydrogen in calcium-decorated metal organic frameworks (MOFs) is explored by using first-principles electronic structure calculations, and it is shown that substitution of boron atoms into the benzene ring of the MOF linker substantially enhances the Ca binding energy to the linker as well as the H 2 bounding energy to Ca.
39 citations
TL;DR: In this paper, a two-step doping strategy for chemical modification of covalent organic frameworks (COFs) as hydrogen storage materials was developed, where the first step was the boron doping of organic building units, suppressing the clustering of subsequent metal dopants on frameworks.
Abstract: We developed a two-step doping strategy for chemical modification of covalent organic frameworks (COFs) as hydrogen storage materials. The first step was the boron (B) doping of organic building units, suppressing the clustering of subsequent metal dopants on frameworks. The second step was the doping of metal atoms, forming trapping centers for H2 molecules on B-doped COFs. Using ab initio calculations, we explored the doping processes and studied the dependence of the structural stability and electronic properties of doped building units on the B concentration. In organic building units of COF-1, two-B para substitution was energetically more favorable than other B substitutions. The clustering of Sc, Ti, and Ca was suppressed on such B-doped COF-1. Sc and Ti preferred the double-sided adsorption, while Ca only favored the single-sided adsorption, due to their different interactions with the substrates. Each Sc and Ti atom bound four H2 molecules through the Kubas interaction, while each Ca atom could a...
34 citations