Author

Hai-Bin Guan

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Review Open access Aug 2026

A Review of DFT Studies in Biomass Pyrolysis and Gasification

Biomass thermochemical conversion is a key route for converting renewable carbon into fuels and high-value chemicals, and density functional theory (DFT) has been used to elucidate its microscopic mechanisms. This review summarizes DFT studies of reaction pathways, key intermediates, and catalyst-surface mechanisms in...

Ying Wang, Bao-Feng Zhao, Chong-Min Wang et al. · Journal of Solid Waste Valor... · 0 citations