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Yalan Wang, Ping Hu, Jia Yang, Yi‐An Zhu, De Chen
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.
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Wang, Y., Hu, P., Yang, J., Zhu, Y., & Chen, D. (2021). C–H bond activation in light alkanes: a theoretical perspective. Chemical Society Reviews, 50(7), 4299–4358. https://doi.org/10.1039/d0cs01262a
Wang, Yalan, et al. "C–H bond activation in light alkanes: a theoretical perspective." Chemical Society Reviews, vol. 50, no. 7, 2021, pp. 4299–4358, https://doi.org/10.1039/d0cs01262a.
Wang, Yalan, Ping Hu, Jia Yang, Yi‐An Zhu, and De Chen. "C–H bond activation in light alkanes: a theoretical perspective." Chemical Society Reviews 50, no. 7 (2021): 4299–4358. https://doi.org/10.1039/d0cs01262a.
Wang Y., Hu P., Yang J. [и др.] C–H bond activation in light alkanes: a theoretical perspective // Chemical Society Reviews. — 2021. — Vol. 50, № 7. — P. 4299–4358. — URL: https://doi.org/10.1039/d0cs01262a
@article{wang2021bond,
title = {{C–H bond activation in light alkanes: a theoretical perspective}},
author = {Yalan Wang and Ping Hu and Jia Yang and Yi‐An Zhu and De Chen},
journal = {Chemical Society Reviews},
year = {2021},
volume = {50},
number = {7},
pages = {4299--4358},
doi = {10.1039/d0cs01262a},
url = {https://doi.org/10.1039/d0cs01262a}
}TY - JOUR AU - Wang, Yalan AU - Hu, Ping AU - Yang, Jia AU - Zhu, Yi‐An AU - Chen, De TI - C–H bond activation in light alkanes: a theoretical perspective JO - Chemical Society Reviews VL - 50 IS - 7 SP - 4299 EP - 4358 PY - 2021 DA - 2021/01/01 DO - 10.1039/d0cs01262a UR - https://doi.org/10.1039/d0cs01262a ER -
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