Modeling van der Waals interactions in zeolites with periodic DFT: Physisorption of n-Alkanes in ZSM-22

Rasmus Y. Brogaard; Poul G. Moses; Jens K. Nørskov

doi:10.1007/s10562-012-0870-9

Modeling van der Waals interactions in zeolites with periodic DFT: Physisorption of n-Alkanes in ZSM-22

Rasmus Y. Brogaard, Poul G. Moses, Jens K. Nørskov^*

^*Corresponding author for this work

Stanford University

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

Structure and physisorption energy of alkanes in ZSM-22 are investigated using periodic density functional theory employing the new BEEF-vdW functional. Good agreement with experimental data is obtained, illustrating successful modeling of the van der Waals forces responsible for the adsorption. All calculations were performed on a single level of theory, and the method therefore provides an attractive possibility for an accurate theoretical description of the confinement effects observed in zeolite catalysis. Graphical Abstract: [Figure not available: see fulltext.]

Original language	English
Journal	Catalysis Letters
Volume	142
Issue number	9
Pages (from-to)	1057-1060
Number of pages	4
ISSN	1011-372X
DOIs	https://doi.org/10.1007/s10562-012-0870-9
Publication status	Published - 2012
Externally published	Yes

Keywords

Adsorption
Alkanes
DFT
Heterogeneous catalysis
Hydrocarbons
Zeolites

Access to Document

10.1007/s10562-012-0870-9

OpenUrl availability

Full text

Cite this

@article{e7439baf81364a2da0a8f164aa8a298f,

title = "Modeling van der Waals interactions in zeolites with periodic DFT: Physisorption of n-Alkanes in ZSM-22",

abstract = "Structure and physisorption energy of alkanes in ZSM-22 are investigated using periodic density functional theory employing the new BEEF-vdW functional. Good agreement with experimental data is obtained, illustrating successful modeling of the van der Waals forces responsible for the adsorption. All calculations were performed on a single level of theory, and the method therefore provides an attractive possibility for an accurate theoretical description of the confinement effects observed in zeolite catalysis. Graphical Abstract: [Figure not available: see fulltext.]",

keywords = "Adsorption, Alkanes, DFT, Heterogeneous catalysis, Hydrocarbons, Zeolites",

author = "Brogaard, {Rasmus Y.} and Moses, {Poul G.} and N{\o}rskov, {Jens K.}",

year = "2012",

doi = "10.1007/s10562-012-0870-9",

language = "English",

volume = "142",

pages = "1057--1060",

journal = "Catalysis Letters",

issn = "1011-372X",

publisher = "Springer New York",

number = "9",

}

TY - JOUR

T1 - Modeling van der Waals interactions in zeolites with periodic DFT

T2 - Physisorption of n-Alkanes in ZSM-22

AU - Brogaard, Rasmus Y.

AU - Moses, Poul G.

AU - Nørskov, Jens K.

PY - 2012

Y1 - 2012

N2 - Structure and physisorption energy of alkanes in ZSM-22 are investigated using periodic density functional theory employing the new BEEF-vdW functional. Good agreement with experimental data is obtained, illustrating successful modeling of the van der Waals forces responsible for the adsorption. All calculations were performed on a single level of theory, and the method therefore provides an attractive possibility for an accurate theoretical description of the confinement effects observed in zeolite catalysis. Graphical Abstract: [Figure not available: see fulltext.]

AB - Structure and physisorption energy of alkanes in ZSM-22 are investigated using periodic density functional theory employing the new BEEF-vdW functional. Good agreement with experimental data is obtained, illustrating successful modeling of the van der Waals forces responsible for the adsorption. All calculations were performed on a single level of theory, and the method therefore provides an attractive possibility for an accurate theoretical description of the confinement effects observed in zeolite catalysis. Graphical Abstract: [Figure not available: see fulltext.]

KW - Adsorption

KW - Alkanes

KW - DFT

KW - Heterogeneous catalysis

KW - Hydrocarbons

KW - Zeolites

U2 - 10.1007/s10562-012-0870-9

DO - 10.1007/s10562-012-0870-9

M3 - Journal article

AN - SCOPUS:84865219409

SN - 1011-372X

VL - 142

SP - 1057

EP - 1060

JO - Catalysis Letters

JF - Catalysis Letters

IS - 9

ER -

Modeling van der Waals interactions in zeolites with periodic DFT: Physisorption of n-Alkanes in ZSM-22

Abstract

Keywords

Access to Document

OpenUrl availability

Fingerprint

Cite this