CO₂ reduction has attracted extensive attentions for its wide applications in chemical engineering and green chemistry. As one of major commercial catalysts, Cu have been widely studied considering its low price and high catalytic efficiency. However, previous studies were mostly focused on the Cu(111) surface, while other surfaces were rarely studied. In this work, we employed the density functional theory calculations to fully investigate the adsorption of all intermediates and products of CO₂ hydrogenation on three low-index surfaces as Cu(111), Cu(100), and Cu(110), which have been reported as the main facets of Cu nanoparticles under reaction conditions. Besides, the reaction pathways were also discussed. Our results indicated CO₂ hydrogenation is preferred to adopt formate pathways on the Cu surfaces, while the COOH pathway is least favorable. Moreover, Cu(100) and Cu(110) surfaces have the comparable (even better) catalytic activities compared with Cu(111) surface. This study provides the fundamental data for the adsorption and reaction of CO₂ hydrogenation, which will be helpful for the design of Cu-based nanocatalysts.

中文翻译：

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Cu表面CO2加氢的理论研究。

减少CO ₂在化学工程和绿色化学中的广泛应用引起了广泛的关注。作为主要的商业催化剂之一，考虑到铜的低价和高催化效率，对其进行了广泛的研究。但是，以前的研究大多集中在Cu（111）表面，而很少研究其他表面。在这项工作中，我们使用密度泛函理论计算来全面研究CO ₃加氢的所有中间体和产物在三个低指数表面Cu（111），Cu（100）和Cu（110）上的吸附，据报道，其是反应条件下铜纳米颗粒的主要方面。此外，还讨论了反应途径。我们的结果表明CO ₂氢化优选在铜表面上采用甲酸途径，而COOH途径是最不利的。此外，与Cu（111）表面相比，Cu（100）和Cu（110）表面具有相当的催化活性（甚至更好）。这项研究为CO ₂氢化的吸附和反应提供了基础数据，这将有助于设计基于铜的纳米催化剂。