Computational Insights into Support Effects on the Reverse Water-Gas Shift Reaction over In₂O₃ Catalysts 

Abstract

Global CO₂ emissions exceed 38 billion tons annually, making efficient utilization strategies essential. The reverse water-gas shift (RWGS) reaction converts CO₂ into syngas, a key intermediate for fuels and chemicals. Indium oxide is a promising RWGS catalyst, and experiments show its activity strongly depends on the oxide support. Oxygen vacancies are widely recognized as descriptors for CO₂ activation, but their potential to rationalize support-dependent RWGS activity trends through comparative energetics has not yet been systematically explored. In this work, we use high-throughput density functional theory to evaluate oxygen vacancy formation at In₂O₃/support interfaces. We find that interfacial vacancy energetics reproduce experimental activity trends across different supports, providing computational validation of the descriptor concept. Statistical analysis further identifies vacancies originating from In₂O₃ at the interface as the dominant active sites. This work connects defect chemistry directly to experimental performance, establishing vacancy energetics as a predictive tool for catalyst design and offering guidance for developing efficient CO₂ conversion catalysts.

Biography

Polina Tolstova is currently a third-year PhD student working under the supervision of Professor Luigi Cavallo. She received a Specialist Diploma in Chemistry from Novosibirsk State University in Russia in 2022. Her research focuses on computational materials science and heterogeneous catalysis, with an emphasis on applying density functional theory, atomistic modeling, and high-throughput simulations to study catalytic processes. She is also interested in application of machine-learning interatomic potentials and neural networks for materials simulations.

Alkali-Promoted Indium-based Catalysts for Photothermal CO₂ Hydrogenation

Abstract

Alkali-promoted indium-based catalysts have emerged as highly effective systems for photothermal CO₂ hydrogenation, enabling selective CO production under solar irradiation without external heating. While pristine In₂O₃ suffers from limited light absorption and poor CO₂ activation due to its wide band gap and low adsorption capacity, targeted modifications significantly improve its performance. Alkali promotion enhances CO₂ adsorption and stabilizes key intermediates, while steam pyrolysis of MIL(In)-68 generates defect-rich In₂O₃ with abundant oxygen vacancies and improved photothermal properties. Mechanistic investigations reveal that defect formation and alkali promotion act synergistically to facilitate CO₂ activation and H₂ dissociation, with non-thermal effects dominating the reaction pathway under illumination. These insights highlight alkali-modified, defect-engineered In₂O₃ as a promising platform for sustainable photothermal CO₂ hydrogenation. 

Biography

Xinhuilan Wang obtained her Bachelor's degree in Chemistry from Paderborn University (Germany) in 2018, and her Master's degree in Chemistry from the Technical University of Munich (TUM) in 2021. She is currently pursuing her PhD in the group of Prof. Jorge Gascon at King Abdullah University of Science and Technology (KAUST). Her research focuses on photothermal catalysis and CO₂ hydrogenation reactions.

Quantitative insights into pressure-dependent mass transport and intermediate coverages in electrochemical CO₂ reduction

Abstract

High product selectivity is essential for the future commercialization of the CO₂ reduction reaction. Recent studies have shown that applying elevated pressures can mitigate mass transport limitations and enhance catalytic activity. In this work, we quantitatively resolve the pressure effects on CO₂ electroreduction. We demonstrate that increasing the CO₂ pressure significantly enhances CO₂ reduction activity on Ag nanoparticles. Then we employ distribution of relaxation times analysis to quantitatively evaluate the resistances of mass-transport and charge-transfer processes under different pressures. Kinetic modeling is developed to predict the pressure dependence of intermediate coverages and simulate partial current densities of products. The prediction results are further supported by in-situ spectroscopic observations showing increased *CO coverage under high pressure.

Biography

Mengtian Jin has been pursuing a Ph.D. degree in prof. Xu Lu’s lab since 2023. Her research mainly focuses on high-pressure electrocatalytic CO₂ reduction.