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  • Title: Significant Roles of Surface Hydrides in Enhancing the Performance of Cu/BaTiO2.8 H0.2 Catalyst for CO2 Hydrogenation to Methanol.
    Author: He Y, Li Y, Lei M, Polo-Garzon F, Perez-Aguilar J, Bare SR, Formo E, Kim H, Daemen L, Cheng Y, Hong K, Chi M, Jiang DE, Wu Z.
    Journal: Angew Chem Int Ed Engl; 2024 Jan 02; 63(1):e202313389. PubMed ID: 37906130.
    Abstract:
    Tuning the anionic site of catalyst supports can impact reaction pathways by creating active sites on the support or influencing metal-support interactions when using supported metal nanoparticles. This study focuses on CO2 hydrogenation over supported Cu nanoparticles, revealing a 3-fold increase in methanol yield when replacing oxygen anions with hydrides in the perovskite support (Cu/BaTiO2.8 H0.2 yields ~146 mg/h/gCu vs. Cu/BaTiO3 yields ~50 mg/h/gCu). The contrast suggests that significant roles are played by the support hydrides in the reaction. Temperature programmed reaction and isotopic labelling studies indicate that BaTiO2.8 H0.2 surface hydride species follow a Mars van Krevelen mechanism in CO2 hydrogenation, promoting methanol production. High-pressure steady-state isotopic transient kinetic analysis (SSITKA) studies suggest that Cu/BaTiO2.8 H0.2 possesses both a higher density and more active and selective sites for methanol production compared to Cu/BaTiO3 . An operando high-pressure diffuse reflectance infrared spectroscopy (DRIFTS)-SSITKA study shows that formate species are the major surface intermediates over both catalysts, and the subsequent hydrogenation steps of formate are likely rate-limiting. However, the catalytic reactivity of Cu/BaTiO2.8 H0.2 towards the formate species is much higher than Cu/BaTiO3 , likely due to the altered electronic structure of interface Cu sites by the hydrides in the support as validated by density functional theory (DFT) calculations.
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