Work

Molecular understandings on the activation of light hydrocarbons over heterogeneous catalysts

Year: 2015

Type: article

Abstract: Due to the depletion of petroleum and the recent shale gas revolution, the dropping of the price for light alkanes makes alkanes an attractive feedstock for the production of light alkenes and other valuable chemicals. Understanding the mechanism for the activation of C-H bonds in hydrocarbons provides fundamental insights into this process and a guideline for the optimization of catalysts used for the processing of light alkanes. In the last two decades, density functional theory (DFT) has become a powerful tool to explore elementary steps and mechanisms of many heterogeneously catalyzed processes at the atomic scale. This review describes recent progress on computational understanding of heterogeneous catalytic dehydrogenation reactions of light alkanes. We start with a short description on basic concepts and principles of DFT as well as its application in heterogeneous catalysis. The activation of C-H bonds over transition metal and alloy surfaces are then discussed in detail, followed by C-H activation over oxides, zeolites and catalysts with single atoms as active sites. The origins of coking formation are also discussed followed by a perspective on directions of future research.

Source: Chemical Science

DOI: 10.1039/c5sc01227a

Authors: Zhi-Jian Zhao, Cheng-chau Chiu, Jinlong Gong

Institutions: Tianjin University, Collaborative Innovation Center of Chemical Science and Engineering Tianjin, Technical University of Munich

Language: English

Topic: Catalysis and Oxidation Reactions

Subfield: Catalysis

Field: Chemical Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: diamond

Funders: National Natural Science Foundation of China, Program for New Century Excellent Talents in University, Project 211