Hydrogen thermal desorption spectra

Insights from molecular simulation

Claudia Prosenjak, Ana Maria Banu, Alistair D. Gellan, Tina Düren

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Thermal desorption spectra of a number of metal-organic frameworks were studied using grand canonical Monte Carlo simulation. Our simulation results are in qualitative agreement with experimental results but also show that great care must be taken when choosing the force field to describe the hydrogen/framework interaction. As the simulations additionally yield the positions and potential energies of the adsorbed molecules it is straightforward to assign the peaks and features in the thermal desorption spectra to specific adsorption sites. We show that the location of the peaks is directly related to the hydrogen-framework interaction which is a complex function of the chemical and topological environment of the pore space, the pore size and the presence of specific interaction sites such as open metal sites. Finally, we demonstrate that an IRMOF-8 sample used to obtain an experimental thermal desorption spectrum must have indeed been catenated as previously suspected. Overall, molecular simulation is a useful tool to complement the interpretation of experimental thermal desorption spectra.

Original languageEnglish
Pages (from-to)3974-3984
Number of pages11
JournalDalton Transactions
Volume41
Issue number14
DOIs
Publication statusPublished - 14 Apr 2012

Fingerprint

Thermal desorption
Hydrogen
Metals
Potential energy
Pore size
Adsorption
Molecules

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Hydrogen thermal desorption spectra : Insights from molecular simulation. / Prosenjak, Claudia; Banu, Ana Maria; Gellan, Alistair D.; Düren, Tina.

In: Dalton Transactions, Vol. 41, No. 14, 14.04.2012, p. 3974-3984.

Research output: Contribution to journalArticle

Prosenjak, Claudia ; Banu, Ana Maria ; Gellan, Alistair D. ; Düren, Tina. / Hydrogen thermal desorption spectra : Insights from molecular simulation. In: Dalton Transactions. 2012 ; Vol. 41, No. 14. pp. 3974-3984.
@article{ccf5d3b2035f46209d72eea02b9ffa71,
title = "Hydrogen thermal desorption spectra: Insights from molecular simulation",
abstract = "Thermal desorption spectra of a number of metal-organic frameworks were studied using grand canonical Monte Carlo simulation. Our simulation results are in qualitative agreement with experimental results but also show that great care must be taken when choosing the force field to describe the hydrogen/framework interaction. As the simulations additionally yield the positions and potential energies of the adsorbed molecules it is straightforward to assign the peaks and features in the thermal desorption spectra to specific adsorption sites. We show that the location of the peaks is directly related to the hydrogen-framework interaction which is a complex function of the chemical and topological environment of the pore space, the pore size and the presence of specific interaction sites such as open metal sites. Finally, we demonstrate that an IRMOF-8 sample used to obtain an experimental thermal desorption spectrum must have indeed been catenated as previously suspected. Overall, molecular simulation is a useful tool to complement the interpretation of experimental thermal desorption spectra.",
author = "Claudia Prosenjak and Banu, {Ana Maria} and Gellan, {Alistair D.} and Tina D{\"u}ren",
year = "2012",
month = "4",
day = "14",
doi = "10.1039/c2dt12003h",
language = "English",
volume = "41",
pages = "3974--3984",
journal = "Dalton Transactions",
issn = "1477-9226",
publisher = "Royal Society of Chemistry",
number = "14",

}

TY - JOUR

T1 - Hydrogen thermal desorption spectra

T2 - Insights from molecular simulation

AU - Prosenjak, Claudia

AU - Banu, Ana Maria

AU - Gellan, Alistair D.

AU - Düren, Tina

PY - 2012/4/14

Y1 - 2012/4/14

N2 - Thermal desorption spectra of a number of metal-organic frameworks were studied using grand canonical Monte Carlo simulation. Our simulation results are in qualitative agreement with experimental results but also show that great care must be taken when choosing the force field to describe the hydrogen/framework interaction. As the simulations additionally yield the positions and potential energies of the adsorbed molecules it is straightforward to assign the peaks and features in the thermal desorption spectra to specific adsorption sites. We show that the location of the peaks is directly related to the hydrogen-framework interaction which is a complex function of the chemical and topological environment of the pore space, the pore size and the presence of specific interaction sites such as open metal sites. Finally, we demonstrate that an IRMOF-8 sample used to obtain an experimental thermal desorption spectrum must have indeed been catenated as previously suspected. Overall, molecular simulation is a useful tool to complement the interpretation of experimental thermal desorption spectra.

AB - Thermal desorption spectra of a number of metal-organic frameworks were studied using grand canonical Monte Carlo simulation. Our simulation results are in qualitative agreement with experimental results but also show that great care must be taken when choosing the force field to describe the hydrogen/framework interaction. As the simulations additionally yield the positions and potential energies of the adsorbed molecules it is straightforward to assign the peaks and features in the thermal desorption spectra to specific adsorption sites. We show that the location of the peaks is directly related to the hydrogen-framework interaction which is a complex function of the chemical and topological environment of the pore space, the pore size and the presence of specific interaction sites such as open metal sites. Finally, we demonstrate that an IRMOF-8 sample used to obtain an experimental thermal desorption spectrum must have indeed been catenated as previously suspected. Overall, molecular simulation is a useful tool to complement the interpretation of experimental thermal desorption spectra.

UR - http://www.scopus.com/inward/record.url?scp=84858744947&partnerID=8YFLogxK

UR - http://dx.doi.org/10.1039/c2dt12003h

U2 - 10.1039/c2dt12003h

DO - 10.1039/c2dt12003h

M3 - Article

VL - 41

SP - 3974

EP - 3984

JO - Dalton Transactions

JF - Dalton Transactions

SN - 1477-9226

IS - 14

ER -