Yang Gang, Zhou Lijun, Liu Xianchun, Han Xiuwen, Bao Xinhe
J Phys Chem B. 2006 Nov 16;110(45):22295-7. doi: 10.1021/jp065166m.
The hydrogen reduction of the red-ox Fe/ZSM-5 zeolite is an essential step for catalyst preparation. In this letter, various adsorption modes of the H(2) molecules on the Fe(III)/ZSM-5 zeolite were first explored by density functional theory, with their exact configurations provided. The adsorption energies revealed that the two configurations with Fe(III) at the sextet states are the main ones, consistent with the results of inelastic neutron scattering (INS) experiments. On such basis, the vibrational and orbital analyses were made, which will be valuable for the future studies on the Fe/ZSM-5 systems.
氧化还原型Fe/ZSM-5沸石的氢还原是催化剂制备的关键步骤。在本信函中，首先通过密度泛函理论探索了H₂分子在Fe(III)/ZSM-5沸石上的各种吸附模式，并给出了其精确构型。吸附能表明，处于六重态的Fe(III)的两种构型是主要构型，这与非弹性中子散射（INS）实验结果一致。在此基础上进行了振动和轨道分析，这将对未来Fe/ZSM-5体系的研究具有重要价值。
