Authors:

Alexandros Androutsopoulos

Date Created:

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About Paper:

It is well known that global warming constitutes a hard nut to crack since human activities have provoked the accumulation of greenhouse gases in the atmosphere and by extension, the increase of Earth's average surface temperature. Carbon dioxide lies among the gases in question, as the exploitation of Earth's fossil fuels has resulted in an increase of its atmospheric concentration. To mitigate this issue, scientists have examined the carbon capture and utilization (CCU) approach according to which carbon dioxide can be converted into high-value chemicals such as methane, methanol, and formic acid. Methanol's production is of considerable interest since it can be used as fuel, produce H2 via reforming, and serve as energy carrier. As highlighted in our recent work, the use of molecular catalysts with electron rich metals (CERMAs) can be applied for the capture and conversion of CO2 into CH3OH. Within this context, the present work focuses on the investigation of the interaction between vanadium anion and carbon dioxide via high-level multi-reference methods with a view to providing an accurate description of the interaction in question. To the best of our knowledge, such a fundamental theoretical study is missing from literature.

Source:

Auburn University / College of Sciences and Mathematics / 2025

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Co-authors:

Alexandros Androutsopoulos