A strategy for developing metal-free hydrogenation catalysts: a DFT proof-of-principle study

Abstract

We computationally formulated a metal-free strategy to construct bifunctional active sites for reversible H₂ activation, using a N-centered group as a Lewis basic site and a P^V-centered group as a Lewis acidic site. By embedding the active sites into five-membered and 6-membered rings, we designed a series of molecules, some of which have feasible kinetic barriers to perform catalytic hydrogenation, calling for experimental realizations.