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DFT-D2 Study of the Adsorption of Bio-Oil Model Compounds in HZSM-5: C1–C4 Carboxylic Acids

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Abstract

C1–C4 primary carboxylic acids were selected as model compounds to observe the nature and stability of bio-oil adsorption in zeolite HZSM-5 via DFT-D2 theoretical calculation. Adsorptions with and without solvents of water, dimethyl sulfoxide, methanol, and ethanol were studied. The most stable adsorption configuration is hydrogen bonding (HB) through the carbonyl oxygen of acid over the Brønsted acid site of zeolite with the strong energies range from −133.2 to −154.8 kJ/mol. Partial transfer of the Brønsted proton to the acid was observed. Strength of intramolecular-zeolite acid site interaction increases in the order: carbonyl oxygen HB > hydroxyl oxygen HB > CH3 physisorption. The vdW interactions increase notably with the size of the acids. The adsorption energies are significantly reduced by solvation effect.

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Acknowledgments

The authors acknowledge financial support from the National Natural Science Foundation of China (No. 51406090), Zhejiang Provincial Natural Science Foundation of China (No. LQ13E060003), Ningbo Natural Science Foundation of China (No. 2014A610119), Discipline Project (No. xkl141047), and K.C. Wong Magna Fund in Ningbo University. We are also grateful for the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase).

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Authors and Affiliations

  1. Faculty of Maritime and Transportation, Ningbo University, Ningbo, 315211, People’s Republic of China

    Xinbao Li, Yingying Zhu & Guohua Yang

  2. State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou, 310027, People’s Republic of China

    Yuan Zhao & Shurong Wang

Authors
  1. Xinbao Li
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  2. Yuan Zhao
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  3. Shurong Wang
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  4. Yingying Zhu
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  5. Guohua Yang
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Correspondence to Shurong Wang.

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Li, X., Zhao, Y., Wang, S. et al. DFT-D2 Study of the Adsorption of Bio-Oil Model Compounds in HZSM-5: C1–C4 Carboxylic Acids. Catal Lett 146, 2015–2024 (2016). https://doi.org/10.1007/s10562-016-1821-7

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  • DOI: https://doi.org/10.1007/s10562-016-1821-7

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