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Catalysts 2018, 8(2), 44; https://doi.org/10.3390/catal8020044

Navigating Glycerol Conversion Roadmap and Heterogeneous Catalyst Selection Aided by Density Functional Theory: A Review

1,* and 2
1
Department of Chemical Engineering, Kansas State University, Manhattan, KS 66506, USA
2
College of Medicine, Pennsylvania State University, Hershey, PA 17033, USA
*
Author to whom correspondence should be addressed.
Received: 16 December 2017 / Revised: 5 January 2018 / Accepted: 6 January 2018 / Published: 24 January 2018
(This article belongs to the Special Issue Glycerol Conversion by Heterogeneous Catalysis)
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Abstract

Glycerol has been utilized in an extremely diversified manner throughout human civilization—ranging from food, to various consumer products, to pharmaceuticals, and even explosives. Large surplus in glycerol supply thanks to biodiesel production and biomass processing has created a demand to further boost its utility. One growing area is to expand the use of glycerol as an alternative feedstock to supplement fuels and chemicals production. Various catalytic processes have been developed. This review summarizes catalytic materials for glycerol reforming, hydrodeoxygenation, and oxidation. In particular, rationale for catalyst selection and new catalyst design will be discussed aided by the knowledge of reaction mechanisms. The role of theoretical density functional theory (DFT) in elucidating complex glycerol conversion chemistries is particularly emphasized. View Full-Text
Keywords: sustainable chemicals; glycerol; density functional theory; catalyst design sustainable chemicals; glycerol; density functional theory; catalyst design
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Liu, B.; Gao, F. Navigating Glycerol Conversion Roadmap and Heterogeneous Catalyst Selection Aided by Density Functional Theory: A Review. Catalysts 2018, 8, 44.

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