Catalytic non-oxidative direct dehydrogenation of light alkanes serves as an effective reinforcement to selectively produce the corresponding olefins, and the heterogeneous metals and metal oxides, not limited to the commercially used Pt- and Cr-based catalysts, are widely investigated to enhance the efficiency. In this review, we outline the progress of these dehydrogenation catalysts that have been mainly developed in the past five years. For different classes of the most-promising catalysts in the selective dehydrogenation of ethane-to-ethylene and propane-to-propylene, their syntheses, structural information, catalytic properties and mechanisms are comparatively summarized.

Recent progress in heterogeneous metal and metal oxide catalysts for direct dehydrogenation of ethane and propane

Alkanes are the major constituents of natural gas and crude oil, the feedstocks for the chemical industry. The efficient and selective activation of C–H bonds can convert abundant and low-cost hydrocarbon feedstocks into value-added products. Due to the increasing global demand for light alkenes and their corresponding polymers as well as synthesis gas and hydrogen production, C–H bond activation of light alkanes has attracted widespread attention. A theoretical understanding of C–H bond activation in light hydrocarbons via density functional theory (DFT) and microkinetic modeling provides a feasible approach to gain insight into the process and guidelines for designing more efficient catalysts to promote light alkane transformation. This review describes the recent progress in computational catalysis that has addressed the C–H bond activation of light alkanes. We start with direct and oxidative C–H bond activation of methane, with emphasis placed on kinetic and mechanistic insights obtained from DFT assisted microkinetic analysis into steam and dry reforming, and the partial oxidation dependence on metal/oxide surfaces and nanoparticle size. Direct and oxidative activation of the C–H bond of ethane and propane on various metal and oxide surfaces are subsequently reviewed, including the elucidation of active sites, intriguing mechanisms, microkinetic modeling, and electronic features of the ethane and propane conversion processes with a focus on suppressing the side reaction and coke formation. The main target of this review is to give fundamental insight into C–H bond activation of light alkanes, which can provide useful guidance for the optimization of catalysts in future research.

/pdf/c-h-bond-activation-in-light-alkanes-a-theoretical-u3u8zd16ho.pdf

C-H bond activation in light alkanes: a theoretical perspective.

State-of-the-art catalysts for direct dehydrogenation of propane to propylene

From the start of a synthetic chemist’s training, experiments are conducted based on recipes from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist to develop practical skills and some chemical intuition. This procedure is often kept long into a researcher’s career, as new recipes are developed based on similar reaction protocols, and intuition-guided deviations are conducted through learning from failed experiments. However, when attempting to understand chemical systems of interest, it has been shown that model-based, algorithm-based, and miniaturized high-throughput techniques outperform human chemical intuition and achieve reaction optimization in a much more time- and material-efficient manner; this is covered in detail in this paper. As many synthetic chemists are not exposed to these techniques in undergraduate teaching, this leads to a disproportionate number of scientists that wish to optimize their reactions but are unable to use these methodologies or are simply unaware of their existence. This review highlights the basics, and the cutting-edge, of modern chemical reaction optimization as well as its relation to process scale-up and can thereby serve as a reference for inspired scientists for each of these techniques, detailing several of their respective applications.

https://doi.org/10.1021/acs.chemrev.2c00798

A Brief Introduction to Chemical Reaction Optimization

Ethene is a commodity chemical of great importance for manufacturing diverse consumer products, whose synthesis via crude oil steam cracking is one of the most energy-intensive processes in the petrochemical industry. Oxidative dehydrogenation (ODH) of ethane is an attractive, low energy, alternative route to ethene which could reduce the carbon footprint for its production, however, the commercial implementation of ODH requires catalysts with improved selectivity. This review critically assesses recent developments in catalytic technologies for ethane ODH, and discusses how insight into proposed mechanisms from computational studies, and CO2 assisted ethane dehydrogenation (CO2-DHE), provide opportunities for economically viable processes to meet growing demands for ethene while reducing carbon emissions. Future trends and emerging technologies for ethane ODH are also discussed.

Oxidative dehydrogenation of ethane: catalytic and mechanistic aspects and future trends

Progress in selective oxidative dehydrogenation of light alkanes to olefins promoted by boron nitride catalysts.

Methane activation over a boron nitride catalyst driven by in situ formed molecular water

The oxidation of ethanol to acetaldehyde in the fine-chemical industry is a burgeoning process that requires leading-edge technology. A major challenge is to find a catalyst with high ethanol conversion and high acetaldehyde selectivity at a high gas hourly space velocity (GHSV) and a low operation temperature. Boron nitride nanosphere supported Au–Cu nanoparticles offer much opportunity for low-temperature ethanol oxidation. A catalytic ethanol conversion of 77 % and a selectivity of 94 % towards acetaldehyde were achieved at a temperature of 180 °C and a high GHSV of 100 000 mL gcat−1 h−1, values that far exceed those obtained with Au–Cu/SiO2. The immobilized Au–Cu nanoparticles have an average size of approximately 3 nm, and the majority of Au species are assigned Auδ−. The weak interaction of acetaldehyde with both Au–Cu active phases and the boron nitride support facilitates the adsorption–desorption behavior of acetaldehyde. As a result, the progression of secondary reactions is slowed and the degree of coverage of the active sites is minimized.

Spherical Boron Nitride Supported Gold–Copper Catalysts for the Low-Temperature Selective Oxidation of Ethanol

A boron nitride nanosheet-supported Pt/Cu cluster as a high-efficiency catalyst for propane dehydrogenation

A high propylene productivity over B2O3/SiO2@honeycomb cordierite catalyst for oxidative dehydrogenation of propane

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