CO₂ hydrogenation to methanol with renewable H₂ is an ideal process for coupling reduction of greenhouse gas and development of sustainable methanol economy, and Cu-ZnO-ZrO₂ is regarded as a promising catalyst for this process. Identification of the key descriptors that control the catalytic activity and selectivity is one of the most important issues for this reaction. Here, we identify the role of water in the hydrogenation of CO₂ to methanol, which strongly affects the selectivity and yield of methanol. Our results reveal that methanol is generated via the hydrolysis of methoxy formed by the hydrogenation of formate, and the desorbed water vapor facilitates the hydrolysis of methoxy. A suitable amount of water in the feed can promote the formation of methanol. The enhancement on the water vapor diffusion in catalysts by structural and/or surface modification offers a new strategy for tuning the selectivity and yield of methanol.

用可再生H ₂将CO ₂加氢成甲醇是将温室气体减少与可持续甲醇经济发展结合起来的理想方法，而Cu-ZnO-ZrO ₂被认为是该工艺的有前途的催化剂。识别控制催化活性和选择性的关键描述符是该反应最重要的问题之一。在这里，我们确定了水在CO ₂加氢中的作用对甲醇的反应，强烈影响甲醇的选择性和收率。我们的结果表明，甲醇是通过甲酸酯的氢化形成的甲氧基的水解生成的，而解吸的水蒸气则促进了甲氧基的水解。进料中适量的水可以促进甲醇的形成。通过结构和/或表面改性增强催化剂中水蒸气的扩散，为调节甲醇的选择性和收率提供了新的策略。