SIMULATION STUDY OF PLATINUM ADSORPTION ON GRAPHITE USING THE SUTTON-CHEN POTENTIAL

被引：55

作者：

LIEM, SY

CHAN, KY

机构：

[1] Department of Chemistry, The University of Hong Kong, Hong Kong, Pokfulam Road

来源：

SURFACE SCIENCE | 1995年 / 328卷 / 1-2期

关键词：

ADATOMS; COMPUTER SIMULATIONS; GRAPHITE; MOLECULAR DYNAMICS; PHYSICAL ADSORPTION; PLATINUM; SURFACE STRUCTURE; MORPHOLOGY; ROUGHNESS; AND TOPOGRAPHY;

D O I：

10.1016/0039-6028(95)00016-X

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 have used the Sutton-Chen potential to study the adsorption of platinum on graphite walls. The platinum-carbon interaction is assumed to be of Lennard-Jones' type and we have derived a set of potential parameters for this interaction from the Sutton-Chen potential. The results of the simulations using these potential functions are found to be in qualitative agreement with experimental studies. However, the size of the system should be sufficiently large in order to obtain realistic results. These findings indicate that these potential functions can be used to study this system more thoroughly.

引用

页码：119 / 128

页数：10

共 29 条

[1]

ATHANASOPOULOS DC, 1992, J CHEM PHYS, V97

[2] COMPUTER-SIMULATION STUDY OF MELTING IN DENSE OXYGEN LAYERS ON GRAPHITE [J].

BHETHANABOTLA, VR ;

STEELE, WA .

PHYSICAL REVIEW B, 1990, 41 (13) :9480-9487

[3]

BINDRA P, 1981, ELECTROCHEM SOC P, V81, P6

[4] INFLUENCE OF PLATINUM CRYSTALLITE SIZE ON ELECTROCHEMICAL REDUCTION OF OXYGEN IN PHOSPHORIC-ACID [J].

BREGOLI, LJ .

ELECTROCHIMICA ACTA, 1978, 23 (06) :489-492

[5] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[6]

DAW MS, 1994, PHYS REV B, V29, P1285

[7] SCANNING TUNNELING MICROSCOPY OF PLATINUM DEPOSITS ON THE BASAL-PLANE OF HIGHLY ORIENTED PYROLYTIC-GRAPHITE [J].

EPPELL, S ;

CHOTTINER, GS ;

SCHERSON, DA ;

PRUETT, G .

LANGMUIR, 1990, 6 (07) :1316-1319

[8] A SIMPLE EMPIRICAL N-BODY POTENTIAL FOR TRANSITION-METALS [J].

FINNIS, MW ;

SINCLAIR, JE .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1984, 50 (01) :45-55

[9] EPITAXIAL ORIENTATIONS OF O-2 MONOLAYERS ON GRAPHITE BY SUPERLATTICE FORMATION [J].

FLURCHICK, K ;

ETTERS, RD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4657-4663

[10] LENNARD-JONES MIXTURES IN A CYLINDRICAL PORE. A COMPARISON OF SIMULATION AND DENSITY FUNCTIONAL THEORY [J].

Heffelfinger, Grant S. ;

Tan, Ziming ;

Gubbins, Keith E. ;

Marconi, Umberto Marini Bettolo ;

Van Swol, Frank .

MOLECULAR SIMULATION, 1989, 2 (4-6) :393-411

← 1 2 3 →