Adhesion of organic molecules on silica surfaces: A density functional theory study

Mathew E. McKenzie, Sushmit Goyal, Sung Hoon Lee, Hyun Hang Park, Elizabeth Savoy, Aravind R. Rammohan, John Mauro, Hyunbin Kim, Kyoungmin Min, Eunseog Cho

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Understanding the interface between organic and inorganic materials presents many challenges due to the complex chemistries involved. Modeling and experimental work have elucidated only a few facets of the physical and chemical nature of the adhesion between such surfaces. In this work, we use density functional theory to understand the adhesion between five different inorganic crystal surfaces (two-dimensional silica, both sides of kaolinite, hydroxylated quartz, hydroxylated albite) with five different organic molecules (benzene, phenol, phthalimide, N-phenylmaleimide, diphenyl ether). In the analysis, we explore the binding motifs that constitute parts of a polyimide monomer and examine their interactions with increasingly complex crystal surfaces. Comparing these systems, we elucidate the key factors (such as electrostatic interactions, hydrogen bond formation, and cation effects) that affect adhesion of organics on inorganic surfaces. It is found that the presence of cations and the availability of the oxygen species, in either the organic or inorganic layers, allows for increased hydrogen bonding. The most significant contribution to adhesion is from the rearrangement of surface electrostatic interactions. These factors can be used to optimize adhesion by decomposing both the organic and inorganic materials into the constituent interactions and help design improved interfacial properties.

Original languageEnglish (US)
Pages (from-to)392-401
Number of pages10
JournalJournal of Physical Chemistry C
Volume121
Issue number1
DOIs
StatePublished - Jan 1 2017

Fingerprint

Silicon Dioxide
Density functional theory
adhesion
Adhesion
Silica
density functional theory
silicon dioxide
Molecules
inorganic materials
molecules
organic materials
Coulomb interactions
crystal surfaces
Cations
Hydrogen bonds
Positive ions
interactions
electrostatics
phthalimides
Kaolin

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

McKenzie, M. E., Goyal, S., Lee, S. H., Park, H. H., Savoy, E., Rammohan, A. R., ... Cho, E. (2017). Adhesion of organic molecules on silica surfaces: A density functional theory study. Journal of Physical Chemistry C, 121(1), 392-401. https://doi.org/10.1021/acs.jpcc.6b10394
McKenzie, Mathew E. ; Goyal, Sushmit ; Lee, Sung Hoon ; Park, Hyun Hang ; Savoy, Elizabeth ; Rammohan, Aravind R. ; Mauro, John ; Kim, Hyunbin ; Min, Kyoungmin ; Cho, Eunseog. / Adhesion of organic molecules on silica surfaces : A density functional theory study. In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 1. pp. 392-401.
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McKenzie, ME, Goyal, S, Lee, SH, Park, HH, Savoy, E, Rammohan, AR, Mauro, J, Kim, H, Min, K & Cho, E 2017, 'Adhesion of organic molecules on silica surfaces: A density functional theory study', Journal of Physical Chemistry C, vol. 121, no. 1, pp. 392-401. https://doi.org/10.1021/acs.jpcc.6b10394

Adhesion of organic molecules on silica surfaces : A density functional theory study. / McKenzie, Mathew E.; Goyal, Sushmit; Lee, Sung Hoon; Park, Hyun Hang; Savoy, Elizabeth; Rammohan, Aravind R.; Mauro, John; Kim, Hyunbin; Min, Kyoungmin; Cho, Eunseog.

In: Journal of Physical Chemistry C, Vol. 121, No. 1, 01.01.2017, p. 392-401.

Research output: Contribution to journalArticle

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AU - Rammohan, Aravind R.

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AU - Kim, Hyunbin

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AU - Cho, Eunseog

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