Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations

被引：67

作者：

Eichler, A ^{[1
]}

Hafner, J

Gross, A

Scheffler, M

机构：

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

[2] Vienna Univ Technol, Inst Phys Theor, A-1040 Vienna, Austria

[3] Vienna Univ Technol, Ctr Comp Mat Sci, A-1040 Vienna, Austria

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

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.59.13297

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Trends in the chemical reactivity of transition-metal surfaces have been studied at the example of the dissociative adsorption of hydrogen on the (100) surfaces of Rh, Pd, and Ag. Detailed calculations of the six-dimensional potential-energy surfaces have been performed using density-functional theory. The adsorption dynamics has been investigated by solving the time-independent Schrodinger equation via a coupled-channel technique. The results are discussed in the light of current concepts for a reactivity theory. [S0163-1829(99)01720-8].

引用

页码：13297 / 13300

页数：4

共 27 条

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