What is it about?
Furfural and its derivatives, mainly furfuryl alcohol are important bio-based platform chemicals for the preparation of bio-based polymers and bio-fuel. Within a domestic cluster program, we have aimed at research in this area. This work is one of our publications in the field to provide some fundamental (theoretical) insights from a molecular level point of view. We used the well-known molecular simulation tools, namely density functional theory (DFT).
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Why is it important?
Bio-based sources are predicted to play role in green chemistry and the future modern life of the human kind, at least by replacing some of the fossil (coal, natural gas, and oil) resources. On the other hand, the evolution in this area needs more precise molecular-level understanding of the materials and conversion routes.
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This page is a summary of: Molecular-level insights into furfural hydrogenation intermediates over single-atomic Cu catalysts on magnesia and silica nanoclusters, Molecular Simulation, November 2018, Taylor & Francis, DOI: 10.1080/08927022.2018.1547820.
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