本研究采用密度泛函理论 (DFT) 和微动力学模型分析了 Rh₁₆/In₂O₃ 催化剂上二氧化碳 (CO₂) 氢化成甲醇 (CH₃OH) 的情况；研究了 Rh₁₆/In₂O₃ 界面上 H₂ 的自发解离和 CO₂ 的有效吸附，其中， In₂O₃ 中的氧空位提供了有利的效果。此外，Bader 电荷分析显示 Rh₁₆ 上带有轻微的正电荷，这对于理解催化剂的电子特性和活性非常重要。证实了RWGS+CO-Hydro 途径是甲醇合成的主要途径，其特点是经过一系列中间转化：CO₂*→COOH*→CO*+OH*→HCO*→CH₂O*→CH₂OH*→ CH₃OH*。在不同温度 (373−873 K) 和压力 (10⁻²−10³ bar) 下进行的反应速率控制程度分析 (DRC) 揭示了两个关键的动力学现象，在较低温度和较高压力下，转化步骤 CO* + H* → HCO * 显著影响总体反应速率；而在较高温度下，CH₂O* + H* → CH₃O* 的步骤占主导地位。

In this study, the hydrogenation of carbon dioxide (CO₂) to methanol (CH₃OH) over Rh₁₆/In₂O₃ catalyst was studied through Density Functional Theory (DFT) and microdynamics modeling. The spontaneous dissociation mechanisms of H₂ and CO₂ adsorption at the Rh₁₆/In₂O₃ interface were investigated. The oxygen vacancies in In₂O₃ enhanced the adsorption process. Bader charge analysis revealed a marginal positive charge on Rh₁₆, elucidating the critical insights into the electronic characteristics and catalytic activity. The study established the RWGS+CO-Hydro pathway as the predominant mechanism for methanol synthesis, characterized by a sequential transformation of intermediates: CO₂*→COOH*→CO*+OH*→HCO*→CH₂O*→CH₂OH*→ CH₃OH*. Furthermore, degree of Reaction Rate Control (DRC) analysis conducted in the range of 373−873 K and 10⁻² to 10³ bar identified two principal kinetic phenomena: at lower temperature and higher pressure, the conversion of CO* + H* to HCO* significantly impacted the overall reaction rate. Conversely, at higher temperature, the step from CH₂O* + H* to CH₃O* was dominate.