Characterization of acidic groups in functionalized mesoporous silica using quantum chemical simulations

D. C. Yeragi, S. L. Hruby, Glenn L Schrader, B. H. Shanks

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Molecular simulations using quantum chemical techniques were carried out to characterize the acid strengths of functional groups on mesoporous silica. RHF and MP2 techniques were used to simulate the sorption of pyridine and collidine on different types of acid functional groups. Desorption energy values obtained from pyridine sorption studies showed that butylcarboxylic acid was the weakest acid, while propylsulfonic acid was the strongest acidic group. The simulation results did not show any significant effect of the presence of the arene group. The experimental values obtained from XPS studies corroborated well with the theoretical calculations. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake, UT 11/4-9/2007).

Original languageEnglish (US)
Title of host publication2007 AIChE Annual Meeting
StatePublished - 2007
Externally publishedYes
Event2007 AIChE Annual Meeting - Salt Lake City, UT, United States
Duration: Nov 4 2007Nov 9 2007

Other

Other2007 AIChE Annual Meeting
CountryUnited States
CitySalt Lake City, UT
Period11/4/0711/9/07

Fingerprint

Silicon Dioxide
Silica
Functional groups
Acids
Sorption
Pyridine
Lakes
Desorption
X ray photoelectron spectroscopy
Salts
pyridine
propylsulfonic acid
gamma-collidine

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Bioengineering
  • Safety, Risk, Reliability and Quality

Cite this

Yeragi, D. C., Hruby, S. L., Schrader, G. L., & Shanks, B. H. (2007). Characterization of acidic groups in functionalized mesoporous silica using quantum chemical simulations. In 2007 AIChE Annual Meeting

Characterization of acidic groups in functionalized mesoporous silica using quantum chemical simulations. / Yeragi, D. C.; Hruby, S. L.; Schrader, Glenn L; Shanks, B. H.

2007 AIChE Annual Meeting. 2007.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Yeragi, DC, Hruby, SL, Schrader, GL & Shanks, BH 2007, Characterization of acidic groups in functionalized mesoporous silica using quantum chemical simulations. in 2007 AIChE Annual Meeting. 2007 AIChE Annual Meeting, Salt Lake City, UT, United States, 11/4/07.
@inproceedings{13971d0a596540fe9b248031650a0193,
title = "Characterization of acidic groups in functionalized mesoporous silica using quantum chemical simulations",
abstract = "Molecular simulations using quantum chemical techniques were carried out to characterize the acid strengths of functional groups on mesoporous silica. RHF and MP2 techniques were used to simulate the sorption of pyridine and collidine on different types of acid functional groups. Desorption energy values obtained from pyridine sorption studies showed that butylcarboxylic acid was the weakest acid, while propylsulfonic acid was the strongest acidic group. The simulation results did not show any significant effect of the presence of the arene group. The experimental values obtained from XPS studies corroborated well with the theoretical calculations. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake, UT 11/4-9/2007).",
author = "Yeragi, {D. C.} and Hruby, {S. L.} and Schrader, {Glenn L} and Shanks, {B. H.}",
year = "2007",
language = "English (US)",
isbn = "9780816910229",
booktitle = "2007 AIChE Annual Meeting",

}

TY - GEN

T1 - Characterization of acidic groups in functionalized mesoporous silica using quantum chemical simulations

AU - Yeragi, D. C.

AU - Hruby, S. L.

AU - Schrader, Glenn L

AU - Shanks, B. H.

PY - 2007

Y1 - 2007

N2 - Molecular simulations using quantum chemical techniques were carried out to characterize the acid strengths of functional groups on mesoporous silica. RHF and MP2 techniques were used to simulate the sorption of pyridine and collidine on different types of acid functional groups. Desorption energy values obtained from pyridine sorption studies showed that butylcarboxylic acid was the weakest acid, while propylsulfonic acid was the strongest acidic group. The simulation results did not show any significant effect of the presence of the arene group. The experimental values obtained from XPS studies corroborated well with the theoretical calculations. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake, UT 11/4-9/2007).

AB - Molecular simulations using quantum chemical techniques were carried out to characterize the acid strengths of functional groups on mesoporous silica. RHF and MP2 techniques were used to simulate the sorption of pyridine and collidine on different types of acid functional groups. Desorption energy values obtained from pyridine sorption studies showed that butylcarboxylic acid was the weakest acid, while propylsulfonic acid was the strongest acidic group. The simulation results did not show any significant effect of the presence of the arene group. The experimental values obtained from XPS studies corroborated well with the theoretical calculations. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake, UT 11/4-9/2007).

UR - http://www.scopus.com/inward/record.url?scp=58049107571&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=58049107571&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:58049107571

SN - 9780816910229

BT - 2007 AIChE Annual Meeting

ER -