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

Article

关键词: TRANSITION-METAL SURFACE;    POTENTIAL-ENERGY SURFACE;    DISSOCIATIVE ADSORPTION;    ASSOCIATIVE DESORPTION;    H-2 DISSOCIATION;    PD(100);    HYDROGEN;    RH(100);    CU(111);    CU(100);   

DOI  :  10.1103/PhysRevB.59.13297

来源: SCIE

【 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].

【 授权许可】

Free