Density functional theory study on catalytic dehydrogenation of methylcyclohexane on Pt(111)

Chen, Fengtao; Huang, Yanping; Mi, Chengjing; Wu, Kui; Wang, Weiyan; Li, Wensong; Yang, Yong

doi:10.1016/j.ijhydene.2019.12.096

Cited by 39 publications

(21 citation statements)

References 49 publications

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“…Similar observations on the rate-limiting step of the reaction have been made by several groups in experimental kinetic investigations combined with kinetics modeling [25][26][27][28]. In addition, density functional theory (DFT) studies of the dehydrogenation of MCH to toluene on a Pt (111) surface have shown that the first dehydrogenation step, which has the highest energy barrier, may determine the overall rate of the reaction [29,30].…”

Section: Recent Reports On the Kinetics And Reaction Mechanism On The Mch Dehydrogenationsupporting

confidence: 66%

Recent Trends on the Dehydrogenation Catalysis of Liquid Organic Hydrogen Carrier (LOHC): A Review

2021

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Considering the expansion of the use of renewable energy in the future, the technology to store and transport hydrogen will be important. Hydrogen is gaseous at an ambient condition, diffuses easily, and its energy density is low. So liquid organic hydrogen carriers (LOHCs) have been proposed as a way to store hydrogen in high density. LOHC can store, transport, and use hydrogen at high density by hydrogenation and dehydrogenation cycles. In this review, we will focus on typical LOHCs, methylcyclohexane (MCH), 18H-dibenzyltoluene (DBT), and 12H-N-ethylcarbazole (NECZ), and summarize recent developments in dehydrogenation catalytic processes, which are key in this cycle.

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Section: Recent Reports On the Kinetics And Reaction Mechanism On The Mch Dehydrogenationsupporting

confidence: 66%

Recent Trends on the Dehydrogenation Catalysis of Liquid Organic Hydrogen Carrier (LOHC): A Review

2021

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“…76 In contrast to cyclohexane, toluene is the likely product with a selectivity as high as 99.9%. 76,77 Therefore, the toxicity of benzene to the human body is much reduced. 76,78 As such, the methylcyclohexane cycle is preferred over the cyclohexane cycle, as the latter contains benzene which is carcinogenic.…”

Section: Catalysis In Liquid Organic Hydrogen Carriersmentioning

confidence: 99%

“…The most common path is through the scission of a C–H bond within the ring to form toluene, whereas the other involves both C–H bond scission in the ring together with the cleavage of a methyl group to form benzene . In contrast to cyclohexane, toluene is the likely product with a selectivity as high as 99.9%. , Therefore, the toxicity of benzene to the human body is much reduced. , As such, the methylcyclohexane cycle is preferred over the cyclohexane cycle, as the latter contains benzene which is carcinogenic. In this respect, the dehydrogenation of methylcyclohexane has been extensively investigated. , In particular, methylcyclohexane dehydrogenation has been found to be sensitive to the particle sizes, structures, and stabilities of monometallic and bimetallic Pt catalysts.…”

Section: Catalysis In Liquid Organic Hydrogen Carriersmentioning

confidence: 99%

Catalysis in Liquid Organic Hydrogen Storage: Recent Advances, Challenges, and Perspectives

Salman

Rambhujun

Pratthana

et al. 2022

Ind. Eng. Chem. Res.

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With the renewed interest for hydrogen as an energy carrier, means to produce, but most importantly store, transport, and distribute, "green" hydrogen over long distances has become important. In this context, liquid organic molecules that can be hydrogenated and dehydrogenated under mild conditions of temperature and pressure continue to attract significant attention. These liquid organic molecules referred as "liquid organic hydrides" in the early 1980s include molecules such as cyclohexane, methylcyclohexane, decalin, N-heterocycles, methanol, ethanol, and formic acid. However, current liquid organic hydrides still suffer from limitations along with the emergence of more effective catalysts to meet the requirement of competing (de)hydrogenation reactions, as well as new chemistry to enable their (de)hydrogenation reactions under milder conditions and extended cycle lives. Herein, we critically review common state-ofthe-art catalyst designs, which remain one of the main barriers to the effective emergence of liquid organic hydrogen carriers enabling the widespread transport and distribution of hydrogen. Many of the most effective current catalysts are based on noble metals. Transitioning away from these rare critical elements to enable hydrogen uptake/release from organic compounds under economically viable chemical routes is a necessity.

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“…Noticeably, the PTC-S support had a small number of the 2~4 nm pores (pore size distribution in Figure 1D), which resulted in the Pt particles that entered into these pores hardly enlarging any further due to the limitation in pore size and the strong interaction between Pt and the pre-introduced sulfur. The insets in Figure 4A,B illustrate that the lattice spaces of Pt in the Pt/PTC and Pt/PTC-S catalysts were 0.22 and 0.23 nm, respectively, which were attributed to the Pt (111) crystal face and were a benefit to the dehydrogenation of MCH [55]. The elemental mapping images confirmed the existence of C, O, S, and Pt, which further indicated the effective dispersion of Pt particles in the Pt/PTC-S catalyst.…”

Section: Characterizations Of the Pt-based Catalysts Over The Functio...mentioning

confidence: 99%

Fabrication of Pt-Loaded Catalysts Supported on the Functionalized Pyrolytic Activated Carbon Derived from Waste Tires for the High Performance Dehydrogenation of Methylcyclohexane and Hydrogen Production

Wang

Liu

et al. 2022

Catalysts

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The pyrolytic activated carbon derived from waste tires (PTC) was functionalized to fabricate the high performance of Pt-based catalysts in the dehydrogenation of methylcyclohexane and hydrogen production. Structural characterizations evidenced that the modification partially influenced the surface area, the pore structure, and the oxygen-containing functional groups of the supports. The techniques of CO pulse, transmission electron microscopy, and hydrogen temperature-programmed reduction were utilized to investigate the dispersion degrees and particle sizes of the active component Pt, and its interaction with the various functionalized supports, respectively. The results manifested that Pt particles loaded on the functionalized PTC-S had the largest dispersion degree and the smallest size among those loaded on PTC and other functionalized PTC (i.e., PTC-K and PTC-NH). Finally, the Pt-based catalysts were successfully applied in the dehydrogenation reaction of methylcyclohexane to yield hydrogen. The results revealed that the Pt catalyst over the functional PTC-S support exhibited a more excellent conversion of methylcyclohexane (84.3%) and a higher hydrogen evolution rate (991.5 mmol/gPt/min) than the other resulting Pt-based catalysts.

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Density functional theory study on catalytic dehydrogenation of methylcyclohexane on Pt(111)

Cited by 39 publications

References 49 publications

Recent Trends on the Dehydrogenation Catalysis of Liquid Organic Hydrogen Carrier (LOHC): A Review

Recent Trends on the Dehydrogenation Catalysis of Liquid Organic Hydrogen Carrier (LOHC): A Review

Catalysis in Liquid Organic Hydrogen Storage: Recent Advances, Challenges, and Perspectives

Fabrication of Pt-Loaded Catalysts Supported on the Functionalized Pyrolytic Activated Carbon Derived from Waste Tires for the High Performance Dehydrogenation of Methylcyclohexane and Hydrogen Production

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