The electronic structures of Cu-TiO₂ and Au-TiO₂ and their catalytic behaviors in the hydrogenation of dimethyl oxalate (DMO) have been studied by the stochastic surface walking-global neural network potential method, density functional theory calculation, and microkinetic analysis. Calculated results indicate that metal clusters on the pristine and oxygen-deficient TiO₂ are mostly coordinated to O_2c ions, and the defective surface may provide additional oxygen vacancies for Cu₆ and Au₆ cluster anchoring. It turns out that the interfacial Ti_5c and Cu^δ+/Au^δ- ions provide adsorption and hydrogenation sites for the reaction intermediates with unsaturated O and C atoms, respectively. The turnover frequency for DMO consumption is much higher on Cu-TiO₂ than on Au-TiO₂, Cu(1 1 1), and Cu(2 1 1) at 443.15 K and 20 bar of total pressure. Given the satisfactory methyl glycolate (MG) selectivity, the Cu-TiO₂ catalyst has the potential to act as an excellent catalyst for the selective MG production.

采用随机表面行走-全局神经网络势法、密度泛函理论计算和微动力学分析研究了Cu-TiO 2 和Au-TiO 2 的电子结构及其在草酸二甲酯(DMO)加氢反应中_的催化_行为。计算结果表明，原始缺氧TiO ₂上的金属团簇主要与O _2c离子配位，并且缺陷表面可能为Cu ₆和Au ₆团簇锚定提供额外的氧空位。结果表明，Ti _5c和 Cu ^δ+ /Au ^δ-界面离子分别为具有不饱和O和C原子的反应中间体提供吸附和氢化位点。在 443.15 K 和 20 bar 的总压下， Cu-TiO ₂上 DMO 消耗的转换频率比 Au-TiO ₂、Cu(1  1  1) 和 Cu(2  1 1)上高得多。 鉴于令人满意的乙醇酸甲酯(MG)选择性，Cu-TiO ₂催化剂有潜力成为选择性MG生产的优异催化剂。