title: Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation.
abstract: The protolytic cleavage of the O-H bond in water and alcohols is a very important reaction, and an important method for producing dihydrogen. Full quantum chemical studies with density functional theory (DFT) reveal that germanium based complexes, such as HC{CMeArB}2GeH (Ar = 2,6-(i)Pr2C6H3), with the assistance of silicon based compounds such as SiF3H, can perform significantly better than the existing state-of-the-art post-transition metal based systems for catalyzing dihydrogen generation from water and alcohols through the protolysis reaction.
authors.affiliation: National Chemical Laboratory (NCL), Dr. Homi Bhabha Road, Pashan, Pune -411008, Maharashtra, India. k.vanka@ncl.res.in.
authors.forename: Nishamol
authors.initials: N
authors.lastname: Kuriakose
authors.affiliation: National Chemical Laboratory (NCL), Dr. Homi Bhabha Road, Pashan, Pune -411008, Maharashtra, India. k.vanka@ncl.res.in.
authors.forename: Kumar
authors.initials: K
authors.lastname: Vanka