The Sc@PCM catalysts were first constructed and utilized for methanol conversion reaction. In this work, DFT-D3 calculations were employed to investigate the conversion of CHOH to CHOOCH on four different types of the Sc@PCM catalysts (M = Fe, Co, Ni, and Cu). The results indicate that the selectivity and formation activity of CHOOCH are influenced by the choice of metals. Specifically, the Sc@PCNi catalyst demonstrates superior catalytic activity with an activation free energy and activity of 0.64 eV and 1.97 lgk/s for the rate-limiting step at 298 K.

中文翻译：

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Sc@P10C12M2甲醇脱氢制甲酸甲酯催化剂结构设计及机理研究

首先构建了 Sc@PCM 催化剂并将其用于甲醇转化反应。在这项工作中，采用 DFT-D3 计算研究了四种不同类型的 Sc@PCM 催化剂（M = Fe、Co、Ni 和 Cu）上 CH4OH 向 CHOOCH 的转化。结果表明，CHOOCH 的选择性和形成活性受到金属选择的影响。具体而言，Sc@PCNi催化剂表现出优异的催化活性，在298 K下的限速步骤的活化自由能和活性为0.64 eV和1.97 lgk/s。