NDLI: Catalytic hydrogenation of CO<sub>2</sub> to methanol in a Lewis pair functionalized MOF

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Catalytic hydrogenation of CO₂ to methanol in a Lewis pair functionalized MOF

Content Provider	Royal Society of Chemistry (RSC)
Author	Johnson, J. Karl Ye, Jingyun
Copyright Year	2016
Abstract	Capture and conversion of CO2 to methanol using a renewable source of H2 is a promising way to reduce net CO2 emissions while producing valuable fuels. Design of an efficient heterogeneous catalyst for CO2 hydrogenation is critical for the large-scale implementation of the CO2 to methanol process. Combining both capture and conversion of CO2 in a single material has the potential to reduce the overall cost through process intensification. We have used density functional theory to computationally design a catalyst capable of producing methanol from CO2 and H2, including calculating the reaction pathways and barriers of each step. The catalyst consists of a microporous metal organic framework (UiO-67) functionalized with catalytically active Lewis pair functional groups. Our calculations indicate that this novel catalyst facilitates the heterolytic dissociation of H2 to generate hydridic and protic H atoms bound to Lewis acid and base sites, respectively, which facilitates a series of simultaneous transfer of two hydrogens to produce methanol: . Importantly, our catalyst binds H2 more strongly than CO2, which prevents CO2 from poisoning the Lewis acid and base sites.
Starting Page	8392
Ending Page	8405
Page Count	14
File Format	HTM / HTML PDF
ISSN	20444753
Volume Number	6
Issue Number	24
Journal	Catalysis Science & Technology
DOI	10.1039/c6cy01245k
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Heterogeneous catalysis Acid Renewable energy Electron pair Lewis Micro process engineering Density functional theory Dissociative Hydrogenation Metal\u2013organic framework Methanol
Content Type	Text
Resource Type	Article
Subject	Catalysis

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