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Title: Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110)

Abstract

The relative stability of carboxylates on Au(110) was investigated as part of a comprehensive study of adsorbate binding on Group IB metals that can be used to predict and understand how to control reactivity in heterogeneous catalysis. The binding efficacy of carboxylates is only weakly dependent on alkyl chain length for relatively short-chain molecules, as demonstrated using quantitative temperature-programmed reaction spectroscopy. Corresponding density functional theory (DFT) calculations demonstrated that the bidentate anchoring geometry is rigid and restricts the amount of additional stabilization through adsorbate-surface van der Waals (vdW) interactions which control stability for alkoxides. A combination of scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED) shows that carboxylates form dense local islands on Au(110). Complementary DFT calculations demonstrate that adsorbate–adsorbate interactions provide additional stabilization that increases as a function of alkyl chain length for C 2 and C 3 carboxylates. Hence, overall stability is generally a function of the anchoring group to the surface and the inter-adsorbate interaction. This study demonstrates the importance of these two important factors in describing binding of key catalytic intermediates.

Authors:
ORCiD logo [1];  [1];  [1];  [1];  [1]; ORCiD logo [1]
  1. Harvard Univ., Cambridge, MA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1430376
Alternate Identifier(s):
OSTI ID: 1470273
Grant/Contract Number:  
SC0012573
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 9; Journal Issue: 15; Related Information: IMASC partners with Harvard University (lead); Fritz Haber Institute; Lawrence Berkeley National Laboratory; Lawrence Livermore National Laboratory; University of Kansas; Tufts University; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); mesostructured materials; materials and chemistry by design; synthesis (novel materials)

Citation Formats

O'Connor, Christopher R., Hiebel, Fanny, Chen, Wei, Kaxiras, Efthimios, Madix, Robert J., and Friend, Cynthia M. Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110). United States: N. p., 2018. Web. doi:10.1039/C7SC05313D.
O'Connor, Christopher R., Hiebel, Fanny, Chen, Wei, Kaxiras, Efthimios, Madix, Robert J., & Friend, Cynthia M. Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110). United States. doi:10.1039/C7SC05313D.
O'Connor, Christopher R., Hiebel, Fanny, Chen, Wei, Kaxiras, Efthimios, Madix, Robert J., and Friend, Cynthia M. Mon . "Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110)". United States. doi:10.1039/C7SC05313D.
@article{osti_1430376,
title = {Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110)},
author = {O'Connor, Christopher R. and Hiebel, Fanny and Chen, Wei and Kaxiras, Efthimios and Madix, Robert J. and Friend, Cynthia M.},
abstractNote = {The relative stability of carboxylates on Au(110) was investigated as part of a comprehensive study of adsorbate binding on Group IB metals that can be used to predict and understand how to control reactivity in heterogeneous catalysis. The binding efficacy of carboxylates is only weakly dependent on alkyl chain length for relatively short-chain molecules, as demonstrated using quantitative temperature-programmed reaction spectroscopy. Corresponding density functional theory (DFT) calculations demonstrated that the bidentate anchoring geometry is rigid and restricts the amount of additional stabilization through adsorbate-surface van der Waals (vdW) interactions which control stability for alkoxides. A combination of scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED) shows that carboxylates form dense local islands on Au(110). Complementary DFT calculations demonstrate that adsorbate–adsorbate interactions provide additional stabilization that increases as a function of alkyl chain length for C2 and C3 carboxylates. Hence, overall stability is generally a function of the anchoring group to the surface and the inter-adsorbate interaction. This study demonstrates the importance of these two important factors in describing binding of key catalytic intermediates.},
doi = {10.1039/C7SC05313D},
journal = {Chemical Science},
number = 15,
volume = 9,
place = {United States},
year = {2018},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C7SC05313D

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Figures / Tables:

Fig. 1 Fig. 1: Temperature programmed experiments show nearly complete displacement of acetate by trifluoroacetic acid on Au(110) at 300 K. (A) The characteristic products for reaction of 0.10 ML of isolated trifluoroacetate (red) decomposed to CF3 and CO2 at 590 K, while 0.10 ML of isolated acetate (blue) decomposed to CO2more » and CH3 at 580 K. (B) The introduction of (i) excess trifluoroacetic acid to acetate and (ii) excess acetic acid to trifluoroacetate yields products characteristic of a majority species trifluoroacetate and a minority species acetate. The deconvolution of the CO2 peak for acetate (blue) and trifluoroacetate (red) is determined by using a selectivity fraction on the CH3 and CF3 peaks. Both orders of adsorption show displacement that favors trifluoroacetate.« less

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    journal, August 1982


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    • The Journal of Physical Chemistry B, Vol. 122, Issue 2
    • DOI: 10.1021/acs.jpcb.7b04952

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    • Cheenicode Kabeer, Fairoja; Chen, Wei; Madix, Robert J.
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    Microscopic View of the Active Sites for Selective Dehydrogenation of Formic Acid on Cu(111)
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    • Tao, Yu Tai
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    • Outka, Duane A.; Madix, Robert J.
    • Journal of the American Chemical Society, Vol. 109, Issue 6
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    • Campbell, Charles T.; Sellers, Jason R. V.
    • Journal of the American Chemical Society, Vol. 134, Issue 43
    • DOI: 10.1021/ja3080117

    van der Waals Interactions Determine Selectivity in Catalysis by Metallic Gold
    journal, September 2014

    • Rodriguez-Reyes, Juan Carlos F.; Siler, Cassandra G. F.; Liu, Wei
    • Journal of the American Chemical Society, Vol. 136, Issue 38
    • DOI: 10.1021/ja506447y

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    • Journal of the American Chemical Society, Vol. 131, Issue 16
    • DOI: 10.1021/ja900822r

    Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold
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    • Karakalos, Stavros; Xu, Yunfei; Cheenicode Kabeer, Fairoja
    • Journal of the American Chemical Society, Vol. 138, Issue 46
    • DOI: 10.1021/jacs.6b09450

    Electrochemical Reduction of CO 2 at Functionalized Au Electrodes
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    • Fang, Yuxin; Flake, John C.
    • Journal of the American Chemical Society, Vol. 139, Issue 9
    • DOI: 10.1021/jacs.6b11023

    First-Principles Based Kinetic Simulations of Acetic Acid Temperature Programmed Reaction on Pd(111)
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    • Hansen, Eric; Neurock, Matthew
    • The Journal of Physical Chemistry B, Vol. 105, Issue 38
    • DOI: 10.1021/jp0103427

    The Role of Surface Deconstruction in the Autocatalytic Decomposition of Formate and Acetate on Ni(110)
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    • Alemozafar, Ali R.; Madix, Robert J.
    • The Journal of Physical Chemistry B, Vol. 108, Issue 38
    • DOI: 10.1021/jp0400061

    Partial Oxidation of Propene on Oxygen-Covered Au(111)
    journal, August 2006

    • Deng, Xingyi; Min, Byoung Koun; Liu, Xiaoying
    • The Journal of Physical Chemistry B, Vol. 110, Issue 32
    • DOI: 10.1021/jp062305r

    Oxidation of Styrene and Phenylacetaldehyde on Ag(111):  Evidence for Transformation of Surface Oxametallacycle
    journal, March 2008

    • Zhou, Ling; Madix, Robert J.
    • The Journal of Physical Chemistry C, Vol. 112, Issue 12
    • DOI: 10.1021/jp7119558

    Tuning the Stability of Surface Intermediates Using Adsorbed Oxygen: Acetate on Au(111)
    journal, March 2014

    • Cremer, Till; Siler, Cassandra G. F.; Rodríguez-Reyes, Juan Carlos F.
    • The Journal of Physical Chemistry Letters, Vol. 5, Issue 7
    • DOI: 10.1021/jz500192k

    Vapour-phase gold-surface-mediated coupling of aldehydes with methanol
    journal, November 2009

    • Xu, Bingjun; Liu, Xiaoying; Haubrich, Jan
    • Nature Chemistry, Vol. 2, Issue 1
    • DOI: 10.1038/nchem.467

    Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface
    journal, October 2016

    • Hiebel, Fanny; Shong, Bonggeun; Chen, Wei
    • Nature Communications, Vol. 7, Issue 1
    • DOI: 10.1038/ncomms13139

    Dynamics of adsorption and phase formation of p-nitrobenzoic acid at Au(111) surface in solution: A combined surface-enhanced infrared and STM study
    journal, January 2001

    • Noda, Hiroyuki; Wan, Li-Jun; Osawa, Masatoshi
    • Physical Chemistry Chemical Physics, Vol. 3, Issue 16
    • DOI: 10.1039/b101214m

    Utilisation of CO2 as a chemical feedstock: opportunities and challenges
    journal, January 2007

    • Aresta, Michele; Dibenedetto, Angela
    • Dalton Transactions, Issue 28
    • DOI: 10.1039/b700658f

    Promoting gold nanocatalysts in solvent-free selective aerobic oxidation of alcohols
    journal, January 2007

    • Zheng, Nanfeng; Stucky, Galen D.
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    Epoxidation of olefins with molecular oxygen as the oxidant using gold catalysts supported on polyoxometalates
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    Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies
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      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.