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 language | English (US) |
|---|---|
| Pages (from-to) | 392-401 |
| Number of pages | 10 |
| Journal | Journal of Physical Chemistry C |
| Volume | 121 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 1 2017 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
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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 journal › Article
TY - JOUR
T1 - Adhesion of organic molecules on silica surfaces
T2 - A density functional theory study
AU - McKenzie, Mathew E.
AU - Goyal, Sushmit
AU - Lee, Sung Hoon
AU - Park, Hyun Hang
AU - Savoy, Elizabeth
AU - Rammohan, Aravind R.
AU - Mauro, John
AU - Kim, Hyunbin
AU - Min, Kyoungmin
AU - Cho, Eunseog
PY - 2017/1/1
Y1 - 2017/1/1
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcc.6b10394
DO - 10.1021/acs.jpcc.6b10394
M3 - Article
AN - SCOPUS:85032737752
VL - 121
SP - 392
EP - 401
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 1
ER -