Issue 23, 2018

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 PV-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.

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

Supplementary files

Article information

Article type
Paper
Submitted
23 Apr 2018
Accepted
07 May 2018
First published
09 May 2018

Dalton Trans., 2018,47, 7709-7714

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

Z. Liu, J. Guo, Y. Lu, W. Hu, Y. Dang and Z. Wang, Dalton Trans., 2018, 47, 7709 DOI: 10.1039/C8DT01619D

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