Liquid-Phase Modeling in Heterogeneous Catalysis

doi:10.1021/acscatal.7b04367

Title: Liquid-Phase Modeling in Heterogeneous Catalysis

Abstract

A perspective of liquid-phase modeling in heterogeneous catalysis together with new results on O-H bond cleavage in ethylene glycol over Pt(111) obtained by explicit solvation models.

Authors:

Saleheen, Mohammad ^[1];

^[1]

Univ. of South Carolina, Columbia, SC (United States). Dept. of Chemical Engineering

Publication Date:: 2018-01-30

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of South Carolina, Columbia, SC (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1485477

Alternate Identifier(s):: OSTI ID: 1656904

Grant/Contract Number:: SC0007167

Resource Type:: Accepted Manuscript

Journal Name:: ACS Catalysis

Additional Journal Information:: Journal Volume: 8; Journal Issue: 3; Journal ID: ISSN 2155-5435

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; solvent; heterogeneous catalysis; computation; implicit solvation; explicit solvation

Citation Formats


                    Saleheen, Mohammad, and Heyden, Andreas. Liquid-Phase Modeling in Heterogeneous Catalysis.  United States: N. p., 2018. 
        Web.  doi:10.1021/acscatal.7b04367.

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                    Saleheen, Mohammad, & Heyden, Andreas. Liquid-Phase Modeling in Heterogeneous Catalysis.  United States.  doi:10.1021/acscatal.7b04367.

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                    Saleheen, Mohammad, and Heyden, Andreas. Tue .  
        "Liquid-Phase Modeling in Heterogeneous Catalysis".  United States.  doi:10.1021/acscatal.7b04367.  https://www.osti.gov/servlets/purl/1485477.

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@article{osti_1485477,

  title        = {Liquid-Phase Modeling in Heterogeneous Catalysis},

  author       = {Saleheen, Mohammad and Heyden, Andreas},

  abstractNote = {A perspective of liquid-phase modeling in heterogeneous catalysis together with new results on O-H bond cleavage in ethylene glycol over Pt(111) obtained by explicit solvation models.},

  doi          = {10.1021/acscatal.7b04367},

  journal      = {ACS Catalysis},

  number       = 3,

  volume       = 8,

  place        = {United States},

  year         = {2018},

  month        = {1}

}

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DOI: 10.1021/acscatal.7b04367

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Cited by: 27 works

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Works referencing / citing this record:

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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H ₂ O/Pt(111) interface
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Xi, Yongjie; Yang, Wenqiang; Ammal, Salai Cheettu
Catalysis Science & Technology, Vol. 8, Issue 22
DOI: 10.1039/c8cy01782d

Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review
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Varghese, Jithin John; Mushrif, Samir H.
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DOI: 10.1039/c8re00226f

Insights into the roles of water on the aqueous phase reforming of glycerol
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Xie, Tianjun; Bodenschatz, Cameron J.; Getman, Rachel B.
Reaction Chemistry & Engineering, Vol. 4, Issue 2
DOI: 10.1039/c8re00267c

Investigation of solvent effects on the hydrodeoxygenation of guaiacol over Ru catalysts
journal, January 2019

Saleheen, Mohammad; Verma, Anand Mohan; Mamun, Osman
Catalysis Science & Technology, Vol. 9, Issue 22
DOI: 10.1039/c9cy01763a

Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression
journal, January 2020

Khan, Salman A.; Vandervelden, Craig A.; Scott, Susannah L.
Reaction Chemistry & Engineering
DOI: 10.1039/c9re00357f

Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite
journal, September 2019

Jain, Varsha; Wilson, Woodrow N.; Rai, Neeraj
The Journal of Chemical Physics, Vol. 151, Issue 11
DOI: 10.1063/1.5112101

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Title: Liquid-Phase Modeling in Heterogeneous Catalysis

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