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

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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

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Publication details

The article was received on 23 Apr 2018, accepted on 07 May 2018 and first published on 09 May 2018


Article type: Paper
DOI: 10.1039/C8DT01619D
Citation: Dalton Trans., 2018, Advance Article
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    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, Advance Article , DOI: 10.1039/C8DT01619D

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