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Updated: Feb 10, 2026

Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs
Published on: January 17, 2020
A strategy for developing metal-free hydrogenation catalysts: a DFT proof-of-principle study
Zheyuan Liu1, Jiandong Guo, Yu Lu
1School of Chemical Sciences, University of the Chinese Academy of Sciences, Beijing 100049, China. zxwang@ucas.ac.cn.
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.
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