Boosting ambient-pressure CO2 hydrogenation to methanol: Lattice Mo doping modulates electronic structure of In2O3

Abstract

Precisely modulating the local electronic structure of oxygen vacancies is key to improving the inferior catalytic activity of In 2 O 3 toward CO 2 hydrogenation to methanol under atmospheric pressure. Herein, we demonstrate that lattice-incorporated Mo, rather than surface modification, plays a decisive role in regulating the electronic environment of oxygen vacancies in In 2 O 3 , thereby remarkably boosting the catalytic activity with a nearly two-fold increase in methanol yield compared to pristine In 2 O 3 . Both experiments and theoretical simulations substantiate that the enhanced activity originates from the synergistic promotion of oxygen vacancy generation and moderately basic sites, which cooperatively facilitate CO 2 adsorption, activation, and subsequent methanol formation. By establishing a structure-activity relationship, this work identifies lattice Mo doping as the core strategy for designing highly efficient In 2 O 3 catalysts, which can efficiently catalyze CO 2 hydrogenation to methanol under atmospheric pressure, offering a promising approach for energy-saving CO 2 conversion.