In2O3 crystal phase variation on In2O3/Co3O4 to boost CO2 hydrogenation to methanol

Lin, Daifeng; Shen, Qinhui; Tang, YanXi; Zhang, Minghan; Li, Wei; Zhuo, Qian; Yang, Wenqing; Luo, Yongjin; Qian, Qingrong; Chen, Qinghua

doi:10.1016/j.mcat.2024.113998

Molecular Catalysis

2024

DOI: 10.1016/j.mcat.2024.113998

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In2O3 crystal phase variation on In2O3/Co3O4 to boost CO2 hydrogenation to methanol

Daifeng Lin,

Qinhui Shen,

YanXi Tang

et al.

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Cited by 2 publications

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The effects of metal oxides doping on the surface stability of In2O3 for CO2 hydrogenation

Xu,

Li,

Sun

et al. 2024

AIP Advances

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The significance of maintaining the surface stability of the In2O3 catalyst in the conversion of CO2 to methanol through hydrogenation cannot be overstated. To improve surface stability, doping with metal oxides is usually employed. To explore high-efficiency In2O3 based catalysts, density functional theory calculations were utilized to explore the effects of doping CuO, Co2O3, NiO, TiO2, HfO2, Nb2O3, Ta2O5, and CeO2 on the stability of the In2O3(110) surface. It was found that in a CO atmosphere, the crucial step in determining the creation of oxygen vacancies on the In2O3 plane occurred during the desorption of CO2 from the vacancy location. The results indicate that doping CuO, Co2O3, NiO, Nb2O3, Ta2O5, and CeO2 on the In2O3(110) surface promotes the reduction process through the reaction of CO with the O atoms on the surface, resulting in reduced surface stability. Conversely, the doping of Ti and Hf can raise the reaction energy barriers for CO reacting with the O atoms on the surface and enhance CO2 molecule adsorption on vacant sites, thereby suggesting the potential of TiO2 and HfO2 as effective modifiers to improve the efficiency and durability of the In2O3 catalyst. Furthermore, it is crucial to enhance its stability by modifying the density of the electron cloud or Fermi level of the In2O3 catalyst.

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The effects of metal oxides doping on the surface stability of In2O3 for CO2 hydrogenation

Xu,

Li,

Sun

et al. 2024

AIP Advances

View full text Add to dashboard Cite

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Optimal design of PdAu/In2O3 catalysts for CO2 hydrogenation

Xu,

Li,

Sun

et al. 2024

AIP Advances

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Efficient catalyst design has garnered significant interest in recent decades due to its potential to address both the challenges of the greenhouse effect and energy shortages by facilitating the conversion of CO2 into valuable chemicals through catalytic reactions. To investigate maximizing the synergistic effects of supported PdAu catalysts, we conducted first-principles calculations on the activation and decomposition of CO2 and H2 on the PdAu/In2O3(110) system. The results demonstrate that the incorporation of a secondary metal (Au) into the supported Pd catalyst, in conjunction with precise control over Au concentration, exerts influence on both reactant binding energy and activation. The adsorption and activation of CO2 at the interface sites of Au4/In2O3(110) and PdAu3/In2O3(110) are not observed. The transition state for the dissociation of CO2 into *CO and *O is determined based on adsorbed CO2, providing insights into the properties of activated CO2. The Bronsted–Evans–Polanyi relation, which correlates activation barriers (Ea) with reaction energies (Er), was established for the CO2 dissociation mechanism on PdAu/In2O3(110) catalysts using equation E = 0.4Ea + 0.63. It was carried out to investigate the H2-dissociated adsorption processes and mobility energy on various PdAu/In2O3(110) catalysts. Finally, a highly efficient Pd2Au2/In2O3 catalyst for the hydrogenation of CO2 into methanol has been proposed. This research provides valuable insights into the hydrogenation of CO2 to methanol using bimetal-oxide catalysts and contributes to the optimization of the design of PdAu/In2O3 catalysts for CO2 reactions.

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In2O3 crystal phase variation on In2O3/Co3O4 to boost CO2 hydrogenation to methanol

Cited by 2 publications

References 40 publications

The effects of metal oxides doping on the surface stability of In2O3 for CO2 hydrogenation

The effects of metal oxides doping on the surface stability of In2O3 for CO2 hydrogenation

Optimal design of PdAu/In2O3 catalysts for CO2 hydrogenation

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