Theoretical studies of chemisorption

W. A. Goddard; J. N. Allison; J. J. Low; M. H. McAdon; T. H. Upton

Theoretical studies of chemisorption

W. A. Goddard
, J. N. Allison
, J. J. Low
, M. H. McAdon
, T. H. Upton

Research output: Contribution to journal › Article › peer-review

Abstract

We will discuss the use of ab initio theoretical methods to study reaction mechanisms on transition metal surfaces. Using small clusters (13 to 30 atoms) as models for the surface, we find that a good model of the surface requires a cluster with at least three layers of atoms in all three directions and comparable dimensions (within a factor of 2) in all directions. With such models for face-centered cubic, body-centered cubic, and hexagonal closest-packed structures, we have examined the chemisorption of a number of species, H, CO, CH_n, NH_n, OH_n, SH_n, PH_n, SiH_n, F, Cl, Li, and Na (n ≥ 0) at various sites. Using these results, we will examine some of the possible mechanisms for Fischer-Tropsch chemistry.

Original language	English
Pages (from-to)	384
Number of pages	1
Journal	American Chemical Society, Division of Petroleum Chemistry, Preprints
Volume	26
Issue number	2
Publication status	Published - 1 Dec 1981
Externally published	Yes

Cite this

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title = "Theoretical studies of chemisorption",

abstract = "We will discuss the use of ab initio theoretical methods to study reaction mechanisms on transition metal surfaces. Using small clusters (13 to 30 atoms) as models for the surface, we find that a good model of the surface requires a cluster with at least three layers of atoms in all three directions and comparable dimensions (within a factor of 2) in all directions. With such models for face-centered cubic, body-centered cubic, and hexagonal closest-packed structures, we have examined the chemisorption of a number of species, H, CO, CHn, NHn, OHn, SHn, PHn, SiHn, F, Cl, Li, and Na (n ≥ 0) at various sites. Using these results, we will examine some of the possible mechanisms for Fischer-Tropsch chemistry.",

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T1 - Theoretical studies of chemisorption

AU - Goddard, W. A.

AU - Allison, J. N.

AU - Low, J. J.

AU - McAdon, M. H.

AU - Upton, T. H.

PY - 1981/12/1

Y1 - 1981/12/1

N2 - We will discuss the use of ab initio theoretical methods to study reaction mechanisms on transition metal surfaces. Using small clusters (13 to 30 atoms) as models for the surface, we find that a good model of the surface requires a cluster with at least three layers of atoms in all three directions and comparable dimensions (within a factor of 2) in all directions. With such models for face-centered cubic, body-centered cubic, and hexagonal closest-packed structures, we have examined the chemisorption of a number of species, H, CO, CHn, NHn, OHn, SHn, PHn, SiHn, F, Cl, Li, and Na (n ≥ 0) at various sites. Using these results, we will examine some of the possible mechanisms for Fischer-Tropsch chemistry.

AB - We will discuss the use of ab initio theoretical methods to study reaction mechanisms on transition metal surfaces. Using small clusters (13 to 30 atoms) as models for the surface, we find that a good model of the surface requires a cluster with at least three layers of atoms in all three directions and comparable dimensions (within a factor of 2) in all directions. With such models for face-centered cubic, body-centered cubic, and hexagonal closest-packed structures, we have examined the chemisorption of a number of species, H, CO, CHn, NHn, OHn, SHn, PHn, SiHn, F, Cl, Li, and Na (n ≥ 0) at various sites. Using these results, we will examine some of the possible mechanisms for Fischer-Tropsch chemistry.

UR - https://www.scopus.com/pages/publications/33845558279

M3 - Article

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SN - 0569-3799

VL - 26

SP - 384

JO - American Chemical Society, Division of Petroleum Chemistry, Preprints

JF - American Chemical Society, Division of Petroleum Chemistry, Preprints

IS - 2

ER -

Theoretical studies of chemisorption

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