The DOI matches its Crossref record; 28 of the 28 references it cites were found in a registry or an index.
Density Functional Theory Model of Adsorption on Amorphous and Microporous Silica Materials
Abstract
We present a novel quenched solid density functional theory (QSDFT) model of adsorption on heterogeneous surfaces and porous solids, which accounts for the effects of surface roughness and microporosity. Within QSDFT, solid atoms are considered as quenched component(s) of the solid-fluid system with given density distribution(s). Solid-fluid intermolecular interactions are split into hard-sphere repulsive and mean-field attractive parts. The former are treated with the multicomponent fundamental measure density functional. Capabilities of QSDFT are demonstrated by drawing on the example of adsorption on amorphous silica materials. We show that, using established intermolecular potentials and a realistic model for silica surfaces, QSDFT quantitatively describes adsorption/desorption isotherms of Ar and Kr on reference MCM-41, SBA-15, and LiChrosphere materials in a wide range of relative pressures. QSDFT offers a systematic approach to the practical problems of characterization of microporous, mesoporous, and amorphous silica materials, including an assessment of microporosity, surface roughness, and adsorption deformation. Predictions for the pore diameter and the extent of pore surface roughness in MCM-41 and SBA-15 materials are in very good agreement with recent X-ray diffraction studies.
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Cites
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Fundamental measure theory for hard-sphere mixtures revisited: the White Bear version
Roth, R., Evans, R., Lang, A., & Kahl, G. (2002) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/14/46/313 · Cited by 677
Phase equilibria of fluid interfaces and confined fluids: Non-local versus local density functionals
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Thommes, M., Smarsly, B., Groenewolt, M., Ravikovitch, P. I., & Neimark, A. V. (2006) · Langmuir · doi:10.1021/la051686h · Cited by 589
Self-citationRavikovitch, P. I., & Neimark, A. V. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp010621u · Cited by 534
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Cited by
Carbons and Electrolytes for Advanced Supercapacitors
Béguin, F., Presser, V., Balducci, A., & Frackowiak, E. (2014) · Advanced Materials · doi:10.1002/adma.201304137 · Cited by 2,686
Density functional theory methods for characterization of porous materials
Landers, J., Gor, G. Y., & Neimark, A. V. (2013) · Colloids and Surfaces A: Physicochemical and Engineering Aspects · doi:10.1016/j.colsurfa.2013.01.007 · Cited by 1,239
Self-citationLan, A., Li, K., Wu, H., Olson, D. H., Emge, T. J., Ki, W., Hong, M., & Li, J. (2009) · Angewandte Chemie International Edition · doi:10.1002/anie.200804853 · Cited by 1,237
Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons
Neimark, A. V., Lin, Y., Ravikovitch, P. I., & Thommes, M. (2009) · Carbon · doi:10.1016/j.carbon.2009.01.050 · Cited by 868
Self-citationEffect of pore size on carbon dioxide sorption by carbide derived carbon
Presser, V., McDonough, J., Yeon, S.-H., & Gogotsi, Y. (2011) · Energy & Environmental Science · doi:10.1039/c1ee01176f · Cited by 668
Metadata
- Authors
- Ravikovitch, P. I., & Neimark, A. V.
- Venue
- Langmuir
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-11-09
- Volume
- 22
- Issue
- 26
- Pages
- 11171-11179
- ISSN
- 0743-7463 (ISSN-L)
- 1520-5827
- OpenAlex
- W1974942045
- Cited by
- 370
- References
- 28
- FWCI
- 6.95
- Type
- journal article
- Language
- en
- Open access
- closed
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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