Density functional theoretical (DFT) study was conducted to investigate the feasibility of CO₂ hydrogenation to methanol on an Au₄/In₂O₃ model catalyst. A strong metal-support interaction is confirmed by the binding energy between Au₄ cluster and In₂O₃ support, which is −5.31 eV. This causes the electron redistribution at the interfacial sites and leads to a positively charged Au^δ+ cluster instead of metallic Au⁰. The positive oxidation state of Au^δ+ cluster is originating from neighboring O atoms, i.e., the electron of Au cluster is transferred to adjacent O atom through AuO bond. This electron redistribution can activate Au^δ+ cluster by generating electron depleted regions, which are active for H₂ dissociation. The feasibility and reaction route of methanol synthesis from CO₂ hydrogenation at Au-In₂O₃ interface is further examined to understand the effect of Au-In₂O₃ interaction on the catalytic performance. CO₂ is activated at the interface, and formate is the key intermediate during the reaction. The rate-limiting step is hydroxyl spills over from Au cluster to In₂O₃ surface to release active Au site, with a reaction barrier of 0.95 eV. This can prevent hydroxyl from binding strongly with Au cluster and deactivate the catalyst. Compared with CH₂OH intermediate, CH₃O intermediate is more favorable in the final hydrogenation step. The DFT study suggests that the Au/In₂O₃ catalyst is a promising one for methanol synthesis from selective hydrogenation of CO₂.

进行了密度泛函理论（DFT）研究，以研究在Au ₄ / In ₂ O ₃模型催化剂上将CO ₂加氢成甲醇的可行性。Au ₄团簇与In ₂ O ₃载体之间的结合能为-5.31 eV，证实了较强的金属-载体相互作用。这导致电子在界面部位重新分布，并导致带正电的Auδ ⁺簇代替金属Au ⁰。^Auδ+团簇的正氧化态源自相邻的O原子，即Au团簇的电子通过Au转移到相邻的O原子O键。这种电子再分布可以通过产生对H ₂分解具有活性的电子耗尽区来激活Auδ ⁺团簇。进一步研究了Au-In ₂ O ₃界面上CO ₂加氢合成甲醇的可行性和反应路线，以了解Au-In ₂ O ₃相互作用对催化性能的影响。CO ₂在界面处被激活，甲酸是反应过程中的关键中间体。限速步骤是羟基从金簇向In ₂ O ₃溢出表面释放活性金位点，反应势垒为0.95 eV。这可以防止羟基牢固地与金簇结合并使催化剂失活。与CH ₂ OH中间体相比，CH ₃ O中间体在最终的氢化步骤中更有利。DFT研究表明，Au / In ₂ O ₃催化剂是用于CO ₂选择性加氢合成甲醇的有前途的催化剂。