CO adsorption energies on metals with correction for high coordination adsorption sites - A density functional study

被引:249
作者
Abild-Pedersen, F. [1 ]
Andersson, M. P. [1 ]
机构
[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, NanoDTU, DK-2800 Lyngby, Denmark
关键词
density functional calculations; carbon monoxide; adsorption energies; overbinding; blyholder model; correction;
D O I
10.1016/j.susc.2007.01.052
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We investigate the accuracy of carbon monoxide adsorption energies and site preferences for the metals Ag, Al, An, Co, Cu, Fe, Ir, Mo, Ni, Pd, Pt, Re, Rh, Ru, W, and Zn using the RPBE functional with a recently suggested empirical adsorption energy correction for carbon monoxide based on the internal CO stretch vibrational frequency. We find that when including the correction, the adsorption site preference for six of the metals changes, and all adsorption site predictions become accurate. We also collect a large number of experimental studies for comparison with our calculated adsorption energies. The mean absolute deviation including the correction is found to be less than 0.2 eV, showing that the RPBE functional gives a much better quantitative agreement between experiments and calculations than the PW91 functional. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码:1747 / 1753
页数:7
相关论文
共 81 条
[1]   An object-oriented scripting interface to a legacy electronic structure code [J].
Bahn, SR ;
Jacobsen, KW .
COMPUTING IN SCIENCE & ENGINEERING, 2002, 4 (03) :56-66
[2]   Dipole correction for surface supercell calculations [J].
Bengtsson, L .
PHYSICAL REVIEW B, 1999, 59 (19) :12301-12304
[3]   MOLECULAR ORBITAL VIEW OF CHEMISORBED CARBON MONOXIDE [J].
BLYHOLDER, G .
JOURNAL OF PHYSICAL CHEMISTRY, 1964, 68 (10) :2772-&
[4]   CO ADSORPTION STUDIES ON A STEPPED CU(111) SURFACE [J].
BONICKE, I ;
KIRSTEIN, W ;
SPINZIG, S ;
THIEME, F .
SURFACE SCIENCE, 1994, 313 (03) :231-238
[5]   CHEMISORPTION STUDIES ON COBALT SINGLE-CRYSTAL SURFACES .1. CARBON-MONOXIDE ON CO(0001) [J].
BRIDGE, ME ;
COMRIE, CM ;
LAMBERT, RM .
SURFACE SCIENCE, 1977, 67 (02) :393-404
[6]   Femtomole adsorption calorimetry on single-crystal surfaces [J].
Brown, WA ;
Kose, R ;
King, DA .
CHEMICAL REVIEWS, 1998, 98 (02) :797-831
[7]   A MOLECULAR-BEAM INVESTIGATION OF THE INTERACTIONS OF CO WITH A PT(111)SURFACE [J].
CAMPBELL, CT ;
ERTL, G ;
KUIPERS, H ;
SEGNER, J .
SURFACE SCIENCE, 1981, 107 (01) :207-219
[8]   LEED AND THERMAL DESORPTION STUDIES OF SMALL MOLECULES (H2,O2,CO,CO2,NO,C2H4,C2H2 AND C) CHEMISORBED ON RHODIUM (111) AND (100) SURFACES [J].
CASTNER, DG ;
SEXTON, BA ;
SOMORJAI, GA .
SURFACE SCIENCE, 1978, 71 (03) :519-540
[9]   ADSORPTION OF CO ON A NI(111) SURFACE [J].
CHRISTMANN, K ;
SCHOBER, O ;
ERTL, G .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (12) :4719-4724
[10]   ADSORPTION OF CARBON-MONOXIDE ON SILVER-PALLALIUM ALLOYS [J].
CHRISTMANN, K ;
ERTL, G .
SURFACE SCIENCE, 1972, 33 (02) :254-+