Density Functional Theory Study on Na+ and K+ Catalysis in the Transformation of Glucose to Fructose and HMF in Hydrothermal Environments

Hydrothermal carbonization (HTC) is an efficient method for converting biomass into biochar. Hydrochar contains catalytic components such as alkali and alkaline earth metals (AAEMs); however, the mechanisms by which highly active metals such as potassium (K) and sodium (Na) catalyze the conversion of small carbon-water compounds into hydrochar in hydrothermal environments remain unclear. In this study, glucose was used as a small molecule model, and Na