Theoretical study of cellobiose conversion by supported metal catalysts

Nakata, Yuto; Sasaki, Takehiko*; Thomsen, B.  ; Shiga, Motoyuki   

Using density functional theory and metadynamics simulations, we study cellobiose hydrolysis and glucose hydrogenation with silica-supported platinum and palladium catalysts in hot water, relevant to green cellulose conversion. It is found that cellobiose hydrolysis can proceed by the attack of hydrogen atoms adsorbed on metal or protons spilled over to silica forming glucose. Glucose can then be hydrogenated by hydrogen atoms adsorbed at platinum/water interface forming sorbitol. The reaction barriers of hydrolysis and hydrogenation at platinum/water interface are both lower than that at palladium/water interface, which explains the experimental finding that the platinum performs as a better catalyst than palladium.