Investigation of solvent effects on the hydrodeoxygenation of guaiacol over Ru catalysts

Saleheen, Mohammad; Verma, Anand Mohan; Mamun, Osman; Lu, Jianmin; Heyden, Andreas

doi:10.1039/c9cy01763a

Title: Investigation of solvent effects on the hydrodeoxygenation of guaiacol over Ru catalysts

Journal Article · Thu Oct 03 00:00:00 EDT 2019 · Catalysis Science and Technology

DOI:https://doi.org/10.1039/c9cy01763a· OSTI ID:1656901

^[1]; Verma, Anand Mohan ^[2]; Mamun, Osman ^[3];

^[4];

^[1]

Univ. of South Carolina, Columbia, SC (United States)
Univ. of South Carolina, Columbia, SC (United States); Indian Inst. of Technology Guwahati (India)
Stanford Univ., CA (United States)
Chinese Academy of Sciences (CAS), Dalian (China)

The effects of a liquid phase environment on the hydrodeoxygenation of guaiacol, a prototypical lignin derived compound, have been investigated over a Ru catalyst from first principles. A microkinetic reactor model with parameters obtained from density functional theory and implicit solvation schemes was developed to study the effects of condensed phases on the reaction mechanism and kinetic parameters. Phenol was found to be the major aromatic product across all reaction environments. Our model predicts that less protic solvents such as 1-butanol, diethyl ether, and n-hexane have a positive effect on the reaction kinetics for the production of phenolics relative to vapor and aqueous reaction environments. The dominant reaction mechanism for aromatics production remains unchanged across all reaction media. Next, we investigated the possibility of cycloalkane production through hydrogenation of phenol in vapor and liquid phase environments. Our calculations indicated that the reaction pathway for cycloalkane production from phenol will most likely follow an initial dehydrogenation of the hydroxyl group. Based on the vapor phase density functional theory calculations, we proposed a probable reaction pathway and calculated the condensed phase effects along this reaction route. We observed that an aqueous phase has a more favorable effect for cycloalkane production from phenol relative to vapor phase and other less protic solvent environments.

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Research Organization:: Univ. of South Carolina, Columbia, SC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0007167

OSTI ID:: 1656901

Alternate ID(s):: OSTI ID: 1570524

Journal Information:: Catalysis Science and Technology, Vol. 9, Issue 22; ISSN 2044-4753

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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