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Title: Ab initio study of Pd carbonyls and CO/Pd(110)

Abstract

Carbon monoxide chemisorption on transition metal surfaces has been one of the most extensively studied in surface science in past years due to its importance in a variety of catalytic processes, especially, automotive catalytic converters using Pt or Pd. The authors have performed ab initio studies to understand the electronic and geometric aspects of the Pd-CO bond in small carbonyl clusters and the CO covered (2 x 1)p2mg superstructure of the Pd(110) surface. They have used the standard quantum chemistry package Gaussian to study the former system and a LDA (local density approximation) formalism using ab initio pseudopotentials and a plane wave basis to study the latter. The latter results are preliminary; the authors intended to study thicker slabs in the future. The organization of the paper is as follows. The authors describe the methods used in their calculation in Sec. 2. In Sec. 3, they present results and discussion; here, they first look at the smallest possible clusters, viz, Pd{sub 2} and PdCO, take a brief look at the orbital chemistry involved and then move on to the study of the CO covered Pd(110) surface and examine the geometry of the near equilibrium structure.

Authors:
; ;  [1]
  1. Univ. of Illinois, Urbana, IL (United States). Dept. of Materials Science and Engineering
Publication Date:
OSTI Identifier:
106175
Report Number(s):
CONF-940411-
ISBN 1-55899-239-1; TRN: IM9542%%263
Resource Type:
Conference
Resource Relation:
Conference: Spring meeting of the Materials Research Society (MRS), San Francisco, CA (United States), 4-8 Apr 1994; Other Information: PBD: 1994; Related Information: Is Part Of Materials and processes for environmental protection; Voss, K.E.; Quick, L.M. [eds.] [Englehard Corp., Iselin, NJ (United States)]; Gadgil, P.N. [ed.] [Queens Univ., Kingston, Ontario (Canada)]; Adkins, C.L.J. [ed.] [Sandia National Labs., Albuquerque, NM (United States)]; PB: 356 p.; Materials Research Society symposium proceedings, Volume 344
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; 36 MATERIALS SCIENCE; PALLADIUM COMPOUNDS; ELECTRONIC STRUCTURE; CARBONYLS; PALLADIUM; SORPTIVE PROPERTIES; CARBON MONOXIDE; CHEMISORPTION; CALCULATION METHODS; MATHEMATICAL MODELS; SOLID CLUSTERS; HARTREE-FOCK METHOD

Citation Formats

Ramprasad, R., Glassford, K.M., and Adams, J.B.. Ab initio study of Pd carbonyls and CO/Pd(110). United States: N. p., 1994. Web.
Ramprasad, R., Glassford, K.M., & Adams, J.B.. Ab initio study of Pd carbonyls and CO/Pd(110). United States.
Ramprasad, R., Glassford, K.M., and Adams, J.B.. Sat . "Ab initio study of Pd carbonyls and CO/Pd(110)". United States.
@article{osti_106175,
title = {Ab initio study of Pd carbonyls and CO/Pd(110)},
author = {Ramprasad, R. and Glassford, K.M. and Adams, J.B.},
abstractNote = {Carbon monoxide chemisorption on transition metal surfaces has been one of the most extensively studied in surface science in past years due to its importance in a variety of catalytic processes, especially, automotive catalytic converters using Pt or Pd. The authors have performed ab initio studies to understand the electronic and geometric aspects of the Pd-CO bond in small carbonyl clusters and the CO covered (2 x 1)p2mg superstructure of the Pd(110) surface. They have used the standard quantum chemistry package Gaussian to study the former system and a LDA (local density approximation) formalism using ab initio pseudopotentials and a plane wave basis to study the latter. The latter results are preliminary; the authors intended to study thicker slabs in the future. The organization of the paper is as follows. The authors describe the methods used in their calculation in Sec. 2. In Sec. 3, they present results and discussion; here, they first look at the smallest possible clusters, viz, Pd{sub 2} and PdCO, take a brief look at the orbital chemistry involved and then move on to the study of the CO covered Pd(110) surface and examine the geometry of the near equilibrium structure.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Dec 31 00:00:00 EST 1994},
month = {Sat Dec 31 00:00:00 EST 1994}
}

Conference:
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