Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane

Tian, Jinshu; Collinge, Gregory; Yuk, Simuck F.; Lin, Jindong; Glezakou, Vassiliki-Alexandra; Lee, Mal-Soon; Wang, Yong; Rousseau, Roger

doi:10.1021/acscatal.3c01759

Title: Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane

Journal Article · Mon Jun 05 00:00:00 UTC 2023 · ACS Catalysis

DOI: https://doi.org/10.1021/acscatal.3c01759 · OSTI ID:1988427

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Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Zhejiang Univ. of Technology, Hangzhou (China); Xiamen University (China)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Institute for Integrated Catalysis
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Institute for Integrated Catalysis; United States Military Academy, West Point, NY (United States)
Xiamen University (China)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Institute for Integrated Catalysis; Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Institute for Integrated Catalysis; Washington State Univ., Pullman, WA (United States)

Boron-based catalysts have been shown to be both active and selective for driving the oxidative dehydrogenation of propane (ODHP) without the use of precious metals. This reaction occurs at temperatures that melt the oxide catalyst which challenges our ability to identify the liquid structures of the boron oxide phase under reaction conditions, hindering the understanding of its active sites and reaction mechanism. By combining ab initio molecular dynamics simulation, in-situ Raman characterization, and microkinetic modeling, we propose that the di-coordinated boron sites (BO2) in liquid boron oxide are the active species for O2 activation under reaction conditions. The formed peroxy-like species (>B-O-O-B<) can be viewed as a moderate oxidant for ODHP. The dynamical >B-O* dangling bond originated from >B-O-O-B< site as well as the liquid B2O3 structure itself, plays a critical role in the abstraction of H atoms from propane (C3H7 radical formation). Microkinetic modeling reveals C3H7 radical formation to be the main rate controlling step (~75% degree of rate control) with the dehydration of boron hydroxyls (B-OHs) to recover the di-coordinated boron active sites controlling the remainder of the rate (~25% degree of rate control). Moreover, the activation barriers are found to strongly depend upon the surface B-OH concentration. These findings provide significant insights into the active site and reaction mechanisms on boron-based catalysts for ODHP and underlie the importance of understanding the liquid nature of the catalyst to account for the catalytic activity.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1988427

Report Number(s):: PNNL-SA-168609

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 12 Vol. 13; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane

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