Nitrogen adsorption studies on non-porous silica

the annealing effect over surface non-bridging oxygen atoms

Carmelo Herdes, Patrícia A. Russo, M. Manuela, L. Ribeiro Carrott, Peter J. M. Carrott

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

This contribution compares experimental nitrogen adsorption isotherms with molecular simulation results on effective non-porous silica models. AMolecular Dynamic (MD) annealing temperature scheme was adopted for the formulation of three samples of the solid surface. By means of Grand Canonical Monte Carlo (GCMC) simulations, nitrogen adsorption isotherms were obtained for each sample, with charged and uncharged nitrogen molecules, and compared with relevant experimental data. Following comparison of the experimental and simulated nitrogen results, a tuning process over the energetic parameter of the oxygen atoms was performed for the final proposed model. Specifically, the results are presented in terms of adsorption isotherms with an emphasis on the annealing effect over relevant model parameters, such as the surface concentration and the distribution of non-bridging oxygen atoms.

Original languageEnglish
Pages (from-to)357-364
Number of pages8
JournalAdsorption Science & Technology
Volume29
Issue number4
DOIs
Publication statusPublished - 1 May 2011

Fingerprint

Silicon Dioxide
oxygen atoms
Nitrogen
Adsorption isotherms
Silica
Annealing
Oxygen
silicon dioxide
Adsorption
nitrogen
Atoms
isotherms
annealing
adsorption
solid surfaces
simulation
Tuning
tuning
formulations
Molecules

Cite this

Nitrogen adsorption studies on non-porous silica : the annealing effect over surface non-bridging oxygen atoms. / Herdes, Carmelo; Russo, Patrícia A.; Manuela, M.; Carrott, L. Ribeiro; Carrott, Peter J. M.

In: Adsorption Science & Technology, Vol. 29, No. 4, 01.05.2011, p. 357-364.

Research output: Contribution to journalArticle

Herdes, Carmelo ; Russo, Patrícia A. ; Manuela, M. ; Carrott, L. Ribeiro ; Carrott, Peter J. M. / Nitrogen adsorption studies on non-porous silica : the annealing effect over surface non-bridging oxygen atoms. In: Adsorption Science & Technology. 2011 ; Vol. 29, No. 4. pp. 357-364.
@article{6034246c618d4f92bbc166a284b9fac5,
title = "Nitrogen adsorption studies on non-porous silica: the annealing effect over surface non-bridging oxygen atoms",
abstract = "This contribution compares experimental nitrogen adsorption isotherms with molecular simulation results on effective non-porous silica models. AMolecular Dynamic (MD) annealing temperature scheme was adopted for the formulation of three samples of the solid surface. By means of Grand Canonical Monte Carlo (GCMC) simulations, nitrogen adsorption isotherms were obtained for each sample, with charged and uncharged nitrogen molecules, and compared with relevant experimental data. Following comparison of the experimental and simulated nitrogen results, a tuning process over the energetic parameter of the oxygen atoms was performed for the final proposed model. Specifically, the results are presented in terms of adsorption isotherms with an emphasis on the annealing effect over relevant model parameters, such as the surface concentration and the distribution of non-bridging oxygen atoms.",
author = "Carmelo Herdes and Russo, {Patr{\'i}cia A.} and M. Manuela and Carrott, {L. Ribeiro} and Carrott, {Peter J. M.}",
year = "2011",
month = "5",
day = "1",
doi = "10.1260/0263-6174.29.4.357",
language = "English",
volume = "29",
pages = "357--364",
journal = "Adsorption Science & Technology",
issn = "0263-6174",
publisher = "Multi-Science Publishing Co. Ltd",
number = "4",

}

TY - JOUR

T1 - Nitrogen adsorption studies on non-porous silica

T2 - the annealing effect over surface non-bridging oxygen atoms

AU - Herdes, Carmelo

AU - Russo, Patrícia A.

AU - Manuela, M.

AU - Carrott, L. Ribeiro

AU - Carrott, Peter J. M.

PY - 2011/5/1

Y1 - 2011/5/1

N2 - This contribution compares experimental nitrogen adsorption isotherms with molecular simulation results on effective non-porous silica models. AMolecular Dynamic (MD) annealing temperature scheme was adopted for the formulation of three samples of the solid surface. By means of Grand Canonical Monte Carlo (GCMC) simulations, nitrogen adsorption isotherms were obtained for each sample, with charged and uncharged nitrogen molecules, and compared with relevant experimental data. Following comparison of the experimental and simulated nitrogen results, a tuning process over the energetic parameter of the oxygen atoms was performed for the final proposed model. Specifically, the results are presented in terms of adsorption isotherms with an emphasis on the annealing effect over relevant model parameters, such as the surface concentration and the distribution of non-bridging oxygen atoms.

AB - This contribution compares experimental nitrogen adsorption isotherms with molecular simulation results on effective non-porous silica models. AMolecular Dynamic (MD) annealing temperature scheme was adopted for the formulation of three samples of the solid surface. By means of Grand Canonical Monte Carlo (GCMC) simulations, nitrogen adsorption isotherms were obtained for each sample, with charged and uncharged nitrogen molecules, and compared with relevant experimental data. Following comparison of the experimental and simulated nitrogen results, a tuning process over the energetic parameter of the oxygen atoms was performed for the final proposed model. Specifically, the results are presented in terms of adsorption isotherms with an emphasis on the annealing effect over relevant model parameters, such as the surface concentration and the distribution of non-bridging oxygen atoms.

UR - http://www.scopus.com/inward/record.url?scp=80755125484&partnerID=8YFLogxK

UR - http://dx.doi.org/10.1260/0263-6174.29.4.357

U2 - 10.1260/0263-6174.29.4.357

DO - 10.1260/0263-6174.29.4.357

M3 - Article

VL - 29

SP - 357

EP - 364

JO - Adsorption Science & Technology

JF - Adsorption Science & Technology

SN - 0263-6174

IS - 4

ER -