Ab initio modelling of photocatalytic CO2 reduction reactions over Cu/TiO2 semiconductors including the electronic excitation effects

Kovačič, Žan; Likozar, Blaž; Huš, Matej

doi:10.1016/j.cej.2024.149894

Chemical Engineering Journal

2024

DOI: 10.1016/j.cej.2024.149894

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Ab initio modelling of photocatalytic CO2 reduction reactions over Cu/TiO2 semiconductors including the electronic excitation effects

Žan Kovačič,

Blaž Likozar,

Matej Huš

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Cited by 3 publications

References 68 publications

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Ultrasonic-induced crystallization for efficient extraction of hazardous sodium oxalate with ultra-low alkali loss in alumina industry: From laboratory-scale to continuous pilot-scale

Ran,

Liu,

Zhao

et al. 2024

Chemical Engineering Journal

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Ultrasonic-induced crystallization for efficient extraction of hazardous sodium oxalate with ultra-low alkali loss in alumina industry: From laboratory-scale to continuous pilot-scale

Ran,

Liu,

Zhao

et al. 2024

Chemical Engineering Journal

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Study on the Effect and Mechanism of Pt and Au noble metal loading on TiO₂ Catalysts for CO₂ Photo-Thermal Reduction

Guan,

Chen,

Zhuang

et al. 2024

Ind. Eng. Chem. Res.

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Herein, Pt/TiO 2 and Au/TiO 2 catalysts were synthesized by photodeposition method, and CO 2 photothermal reduction performance, physicochemical characterization, photochemical characterization and in situ mechanism experiments were performed on catalysts with different Pt and Au loading ratios. The results showed that the loading of Pt and Au can effectively enhance the optical absorption characteristics of TiO 2 , which is due to the strong metal−semiconductor interaction and the plasmon resonance effect on the surface of noble metal nanoparticles. PT-0.4 and AT-2 had a relatively stronger photochemical absorption and conversion ability. In addition, the load of Pt mainly enhances the selective conversion to CH 4 , while the load of Au mainly enhances the selective conversion to CO. However, Pt nanoparticles are prone to noble metal agglomeration, which reduces the catalytic activity, while Au nanoparticles are relatively stable. Mechanism study showed that PT-0.4 and AT-2 catalysts have similar intermediate species in the dark adsorption and light reaction stages, but PT-0.4 mainly achieves CH 4 generation through intermediate species such as *CHO, while the key species of CO generation on the surface of AT-2 is mainly *COOH.

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Shaping and Doping Metal–Organic Framework-Derived TiO₂ to Steer the Selectivity of Photocatalytic CO₂ Reduction toward CH₄

Li,

Zhou

et al. 2024

Inorg. Chem.

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Steering selectivity in photocatalytic conversion of CO 2 , especially toward deep reduction products, is vital to energy and environmental goals yet remains a great challenge. In this work, we demonstrate a facet-dependent photocatalytic selective reduction of CO 2 to CH 4 in Cudoped TiO 2 catalysts exposed with different facets synthesized by a topological transformation from MIL-125 (Ti) precursors. The optimized round cake-like Cu/TiO 2 photocatalyst mainly exposed with the (001) facet exhibited a high photocatalytic CO 2 reduction performance with a CH 4 yield of 40.36 μmol g −1 h −1 with a selectivity of 94.1%, which are significantly higher than those of TiO 2 (001) (4.70 μmol g −1 h −1 and 52.6%, respectively), Cu/TiO 2 (001 + 101) (18.95 μmol g −1 h −1 and 69.6%, respectively), and Cu/TiO 2 (101) (14.73 μmol g −1 h −1 and 78.9%, respectively). The results of experimental and theoretical calculations demonstrate that the Cu doping dominating the promoted separation and migration efficiencies of photogenerated charges and the preferential adsorption on (001) facets synergistically contribute to the selective reduction of CO 2 to CH 4 . This work highlights the significance of synergy between facet engineering and ion doping in the design of high-performance photocatalysts with respect to selective reduction of CO 2 to multielectron products.

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Ab initio modelling of photocatalytic CO2 reduction reactions over Cu/TiO2 semiconductors including the electronic excitation effects

Cited by 3 publications

References 68 publications

Ultrasonic-induced crystallization for efficient extraction of hazardous sodium oxalate with ultra-low alkali loss in alumina industry: From laboratory-scale to continuous pilot-scale

Ultrasonic-induced crystallization for efficient extraction of hazardous sodium oxalate with ultra-low alkali loss in alumina industry: From laboratory-scale to continuous pilot-scale

Study on the Effect and Mechanism of Pt and Au noble metal loading on TiO₂ Catalysts for CO₂ Photo-Thermal Reduction

Shaping and Doping Metal–Organic Framework-Derived TiO₂ to Steer the Selectivity of Photocatalytic CO₂ Reduction toward CH₄

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Ab initio modelling of photocatalytic CO2 reduction reactions over Cu/TiO2 semiconductors including the electronic excitation effects

Cited by 3 publications

References 68 publications

Ultrasonic-induced crystallization for efficient extraction of hazardous sodium oxalate with ultra-low alkali loss in alumina industry: From laboratory-scale to continuous pilot-scale

Ultrasonic-induced crystallization for efficient extraction of hazardous sodium oxalate with ultra-low alkali loss in alumina industry: From laboratory-scale to continuous pilot-scale

Study on the Effect and Mechanism of Pt and Au noble metal loading on TiO2 Catalysts for CO2 Photo-Thermal Reduction

Shaping and Doping Metal–Organic Framework-Derived TiO2 to Steer the Selectivity of Photocatalytic CO2 Reduction toward CH4

Contact Info

Product

Resources

About

Study on the Effect and Mechanism of Pt and Au noble metal loading on TiO₂ Catalysts for CO₂ Photo-Thermal Reduction

Shaping and Doping Metal–Organic Framework-Derived TiO₂ to Steer the Selectivity of Photocatalytic CO₂ Reduction toward CH₄