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Investigation of carbon dioxide photoreduction process in a laboratory-scale photoreactor by computational

《化学科学与工程前沿（英文）》 2022年第16卷第7期页码 1149-1163 doi: 10.1007/s11705-021-2096-0

摘要： The production of solar fuels via the photoreduction of carbon dioxide to methane by titanium oxide is a promising process to control greenhouse gas emissions and provide alternative renewable fuels. Although several reaction mechanisms have been proposed, the detailed steps are still ambiguous, and the limiting factors are not well defined. To improve our understanding of the mechanisms of carbon dioxide photoreduction, a multiphysics model was developed using COMSOL. The novelty of this work is the computational fluid dynamic model combined with the novel carbon dioxide photoreduction intrinsic reaction kinetic model, which was built based on three-steps, namely gas adsorption, surface reactions and desorption, while the ultraviolet light intensity distribution was simulated by the Gaussian distribution model and Beer-Lambert model. The carbon dioxide photoreduction process conducted in a laboratory-scale reactor under different carbon dioxide and water moisture partial pressures was then modeled based on the intrinsic kinetic model. It was found that the simulation results for methane, carbon monoxide and hydrogen yield match the experiments in the concentration range of 10⁻⁴ mol·m^–3 at the low carbon dioxide and water moisture partial pressure. Finally, the factors of adsorption site concentration, adsorption equilibrium constant, ultraviolet light intensity and temperature were evaluated.

关键词： carbon dioxide photoreduction computational fluid dynamic simulation kinetic model Langmuir adsorption

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Photoreduction adjusted surface oxygen vacancy of BiMoO for boosting photocatalytic redox performance

《化学科学与工程前沿（英文）》 2023年第17卷第12期页码 1937-1948 doi: 10.1007/s11705-023-2353-5

摘要： In this study, Bi₂MoO₆ with adjustable rich oxygen vacancies was prepared by a novel and simple solvothermal-photoreduction method which might be suitable for a large-scale production. The experiment results show that Bi₂MoO₆ with rich oxygen vacancies is an excellent photocatalyst. The photocatalytic ability of BMO-10 is 0.3 and 3.5 times higher than that of the pristine Bi₂MoO₆ for Rhodamine B degradation and Cr(VI) reduction, respectively. The results display that the band energy of the samples with oxygen vacancies was narrowed and the light absorption was broadened. Meanwhile, the efficiency of photogenerated electron-holes was increased and the separation and transfer speed of photogenerated carriers were improved. Therefore, this work provides a convenient and efficient method to prepare potential adjustable oxygen vacancy based photocatalysts to eliminate the pollution of dyes and Cr(VI) in water.

关键词： Bi₂MoO₆ oxygen vacancies photoreduction Cr(VI) RhB

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Metal-organic frameworks for CO

Lei ZHANG, Junqing ZHANG

《能源前沿（英文）》 2019年第13卷第2期页码 221-250 doi: 10.1007/s11708-019-0629-8

摘要： Metal-organic frameworks (MOFs) have attracted much attention because of their large surface areas, tunable structures, and potential applications in many areas. In recent years, MOFs have shown much promise in CO photoreduction. This review summarized recent research progresses in MOF-based photocatalysts for photocatalytic reduction of CO . Besides, it discussed strategies in rational design of MOF-based photocatalysts (functionalized pristine MOFs, MOF-photosensitizer, MOF- semiconductor, MOF-metal, and MOF-carbon materials composites) with enhanced performance on CO reduction. Moreover, it explored challenges and outlook on using MOF-based photocatalysts for CO reduction.

关键词： metal-organic frameworks (MOFs) photocatalysis CO₂ photoreduction composite