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The ACS Spring 2024 and Expo took place in New Orleans, USA, from March 17th to March 21st 2024.
Carbon dioxide capture and utilization
Carbon dioxide capture and utilization (CCU) represents a promising technology for mitigating the environmental impact of CO2 emissions. Among the various CCU techniques, the hydrogenation of CO2 into liquid fuels, such as methanol, stands out as particularly attractive. This conversion not only reduces CO2 emissions but also provides more sustainable energy alternatives to replace conventional fossil fuels. However, the real-world application of this technology faces challenges attributed to the limited selectivity and reactivity of currently employed catalysts.
The Ru-MACHO catalyst has demonstrated promising catalytic activity in converting carbon dioxide (CO2) into methanol. Nevertheless, comprehensively understanding the intricate reaction mechanism behind it remains elusive. The involvement of the NH, H2 and proton shuttles in some transformations is still under debate. In this work, DFT calculations were used to study the complete reaction mechanism, considering all pathways proposed in the literature. These investigations have been substantiated through microkinetic modeling (MKM) simulations, which allowed us to select the preferred pathway, directly compare computational with experimental CO2 conversion data, and suggest potential descriptors for future catalyst design.
Date of presentation March 19th, 2024. https://www.acs.org/meetings/acs-meetings.html
Funding
This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement Nº 945371
Travel for the conference was partially funded by “HySchool - Norwegian research school on hydrogen and hydrogen-based fuels”.