Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations

被引：31

作者：

Eichler, A

Hafner, J

Gross, A

Scheffler, M

机构：

[1] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria

[2] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria

[3] Tech Univ Munich, Dept Phys T30, D-85747 Garching, Germany

[4] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 311卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)00843-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：

By performing six-dimensional quantum-dynamical calculations on potential energy surfaces derived from density functional theory total-energy calculations, we have determined the sticking probability of H-2 on Rh(100), Pd(100) and Ag(100). In particular, we have focused on the dependence of the sticking probability on the initial rotational state of the impinging hydrogen beam. The dynamical results are related to features of the relevant potential energy surface. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

收藏

页码：1 / 7

页数：7

相关论文

共 30 条

[1] Adsorption dynamics for para- and n-hydrogen on Pt(110): Rotational state resolved sticking coefficients [J].

Beutl, M ;

Riedler, M ;

Rendulic, KD .

CHEMICAL PHYSICS LETTERS, 1996, 256 (1-2) :33-36

[2] Strong rotational effects in the adsorption dynamics of H-2/Pd(111): Evidence for dynamical steering [J].

Beutl, M ;

Riedler, M ;

Rendulic, KD .

CHEMICAL PHYSICS LETTERS, 1995, 247 (03) :249-252

[3] NUMERICALLY STABLE SOLUTION OF COUPLED-CHANNEL EQUATIONS - THE LOCAL REFLECTION MATRIX [J].

BRENIG, W ;

BRUNNER, T ;

GROSS, A ;

RUSS, R .

ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1993, 93 (01) :91-101

[4] ROTATIONAL MOTION AND THE DISSOCIATION OF H-2 ON CU(111) [J].

DARLING, GR ;

HOLLOWAY, S .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (04) :3268-3281

[5] Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations [J].

Eichler, A ;

Hafner, J ;

Gross, A ;

Scheffler, M .

PHYSICAL REVIEW B, 1999, 59 (20) :13297-13300

[6] Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag [J].

Eichler, A ;

Kresse, G ;

Hafner, J .

SURFACE SCIENCE, 1998, 397 (1-3) :116-136

[7] Rotational state-resolved sticking coefficients for H-2 on Pd(111): Testing dynamical steering in dissociative adsorption [J].

Gostein, M ;

Sitz, GO .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (17) :7378-7390

[8] Steering and ro-vibrational effects on dissociative adsorption and associative desorption of H-2/Pd(100) [J].

Gross, A ;

Scheffler, M .

PROGRESS IN SURFACE SCIENCE, 1996, 53 (2-4) :187-196

[9] THE ROLE OF LATERAL SURFACE CORRUGATION FOR THE QUANTUM DYNAMICS OF DISSOCIATIVE ADSORPTION AND ASSOCIATIVE DESORPTION [J].

GROSS, A .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (12) :5045-5058

[10] Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100) [J].

Gross, A ;

Scheffler, M .

PHYSICAL REVIEW B, 1998, 57 (04) :2493-2506