TITLE

DFT modeling of the adsorption of benzene, methanol, and ethanol molecules in activated carbon nanopores

AUTHOR(S)
Tolmachev, A.; Firsov, D.; Kuznetsova, T.; Anuchin, K.
PUB. DATE
March 2009
SOURCE
Protection of Metals & Physical Chemistry of Surfaces;Mar2009, Vol. 45 Issue 2, p163
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Changes in energetic and structural characteristics of benzene, methanol, and ethanol molecules at their adsorption in nanosize slit-like pores of active carbon are estimated in quantum chemical calculations in the density functional approximation. The most energetically favorable arrangement of benzene molecules is found to be that when the molecular planes are parallel to each other and to the nanopore walls. Alcohol molecules are predominantly arranged so that C-O and C-C bonds are nearly parallel to the nanopore walls, while O-H bond is directed toward the nearest wall. At the adsorption of two alcohol molecules, they form a hydrogen bond and their skeletons are also parallel to the nanopore wall.
ACCESSION #
43291074

 

Related Articles

  • NOM and MIB, who wins in the competition for activated carbon adsorption sites? Hepplewhite, C.; Newcombe, G.; Knappe, D. R. U. // Water Science & Technology;2004, Vol. 49 Issue 9, p257 

    The adsorption of an odour compound common in drinking water, 2-methylisoborneol (MIB), was studied on two activated carbons in the presence of 13 well-characterised natural organic matter (NOM) solutions. It was found that, although the carbons and the NOM solutions had a wide range of...

  • Adsorption of methane on AU-1 microporous carbon adsorbent. Strizhenov, E.; Fomkin, A.; Zherdev, A.; Pribylov, A. // Protection of Metals & Physical Chemistry of Surfaces;Nov2012, Vol. 48 Issue 6, p614 

    Isotherms of absolute methane adsorption are measured on the AU-1 microporous carbon adsorbent in the pressure range of 0.2-25 MPa and temperature range of 300-360 K. The experimental data are used to construct isosteres of methane adsorption. Isosteres in the coordinates of ln p = f (1/ T) are...

  • Elimination of persistent odorous compounds from drinking water. Srinivasan, R.; Sorial, G. A.; Ononye, G.; Husting, C.; Jackson, E. // Water Science & Technology: Water Supply;2008, Vol. 8 Issue 2, p121 

    MIB (2-methyl isoborneol - C11H20O) and geosmin (trans-1, 10-dimethyl-trans-9 decalol-C12H22O) are the major taste and odour causing compounds in drinking water. The objective of this study was to investigate the adsorption of these odour causing compounds by three types of activated carbon...

  • Enhanced bio-recalcitrant organics removal by combined adsorption and ozonation. Merle, T.; Pic, J. S.; Manero, M. H.; Debellefontaine, H. // Water Science & Technology;2009, Vol. 60 Issue 11, p2921 

    Removal of bio-recalcitrant and toxic compounds from wastewaters has been a major objective of industrial manufacturers for a few years. Due to the potential risk toward public health, regulations are becoming increasingly strict and classical treatments like biological treatments are not...

  • Photocatalytic degradation of clofibric acid, carbamazepine and iomeprol using conglomerated TiO2 and activated carbon in aqueous suspension. Ziegmann, Markus; Frimmel, Fritz H. // Water Science & Technology;2010, Vol. 61 Issue 1, p273 

    The combination of powdered activated carbon (PAC) and TiO2 has been tested for synergistic/antagonistic effects in the photocatalytic degradation of carbamazepine, clofibric acid and iomeprol. Synergistic effects are thought to be caused by rapid adsorption on the PAC surface followed by...

  • Removal of Steroid Estrogens from Wastewater Using Granular Activated Carbon: Comparison between Virgin and Reactivated Carbon. Rowsell, Victoria Francesca; Pang, Dawn Sok Cheng; Tsafou, Foteini; Voulvoulis, Nikolaos // Water Environment Research (10614303);Apr2009, Vol. 81 Issue 4, p394 

    This research was set up in response to new European legislation to identify cost-effective treatment for removal of steroid estrogens from effluent. This study aimed to compare estrogen removal of two types of granular activated carbon: virgin (F400) and reactivated (C401) carbon. Rapid,...

  • Conceptual comparison of pink water treatment technologies: granular activated carbon, anaerobic fluidized bed, and zero-valent iron-Fenton process. Oh, S.-Y.; Cha, D. K.; Chiu, P. C.; Kim, B. J. // Water Science & Technology;2004, Vol. 49 Issue 5/6, p129 

    Pink water, explosive-laden wastewater produced in army ammunition plants is often treated using expensive and non-destructive granular activated carbon (GAC) adsorption. This paper compares GAC adsorption and two alternative treatment technologies, anaerobic GAC fluidized bed reactor and...

  • Activated Carbon Modified with Copper for Adsorption of Propanethiol. Moreno-Piraján, Juan Carlos; Tirano, Joaquín; Salamanca, Brisa; Giraldo, Liliana // International Journal of Molecular Sciences;Mar2010, Vol. 11 Issue 3, p927 

    Activated carbons were characterized texturally and chemically before and after treatment, using surface area determination in the BET model, Boehm titration, TPR, DRX and immersion calorimetry. The adsorption capacity and the kinetics of sulphur compound removal were determined by gas...

  • Estimation of Biomass Amount and Sorption Capacity for Technological Control of the Biosorption Process. Račys, V.; Valūnas, I.; Dapkienė, M. // Polish Journal of Environmental Studies;2006, Vol. 15 Issue 2, p311 

    The paper describes two modified methods to determine the main parameters of the biosorption system. One of them -- biomass amount, is an important technological parameter that is needed for technological calculations of the equipment, for the evaluation of oxidation potential and biomass growth...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics