The one-step synthesis of urea at room temperature and pressure from N₂ and CO₂ has enormous economic and environmental benefits. In this study, a SiW₆Mo₆@MIL-101(Cr) photocatalyst was synthesized employing a dual active site regulation strategy, reaching 1148 μg h⁻¹ g_cat⁻¹ and 100% selectivity for urea under optimal experimental conditions. Both performance tests and DFT calculations unequivocally establish that SiW₆Mo₆@MIL-101(Cr) serves as a bifunctional photocatalyst, offering dual active sites for the proficient adsorption and activation of N₂ and CO₂. MIL-101(Cr) immobilizes SiW₆Mo₆, enhances dispersion and gas adsorption capacity, and supplies additional electrons through light absorption for reduction reactions. Importantly, the W site in SiW₆Mo₆ is assigned for the activation of nitrogen, whereas the Mo site is assigned for the activation of CO₂. The rate-limiting step of urea synthesis involves the interaction of *CO and *N₂, forming a tower-like intermediate *NCON*, where the dual active sites play a crucial role in reducing the reaction barrier.

中文翻译：

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室温下使用双活性位点 SiW6Mo6@MIL-101(Cr) 光合作用 N2 和 CO2 尿素

_{常温常压下N 2}和CO ₂一步合成尿素具有巨大的经济效益和环境效益。在本研究中，采用双活性位点调控策略合成了SiW ₆ Mo _{6 @MIL-101(Cr)光催化剂，在最佳实验条件下达到1148 μg h} ⁻¹ g _cat ⁻¹和100%的尿素选择性。性能测试和DFT计算都明确证实SiW ₆ Mo ₆ @MIL-101(Cr)作为双功能光催化剂，为N ₂和CO ₂的高效吸附和活化提供双活性位点。 MIL-101(Cr) 固定SiW ₆ Mo ₆，增强分散和气体吸附能力，并通过光吸收为还原反应提供额外的电子。重要的是，SiW ₆ Mo ₆中的W位点被指定用于氮的活化，而Mo位点被指定用于CO ₂的活化。尿素合成的限速步骤涉及*CO和*N ₂的相互作用，形成塔状中间体*NCON*，其中双活性位点在降低反应势垒方面发挥着至关重要的作用。