YU Ting , WU Yefan

(School of Material Science and Engineering, Jingdezhen Ceramic Institute, Jingdezhen Jiangxi 333001,China)

Abstract: Density Functional Theory was used to study the deposition of Cu contained in the Cu-CeO₂/YSZ Cu composite anode of the solid oxide fuel on the CeO₂ surface. The Cu growth inu layer began to disorder and became uneven and ultimately grew into three-dimensional clusters. For the (112 0) surface, Cu was the high-symmetry CeO₂ surface was achieved by first bonding itself to the dangling bonds or the bond orbitals at the surface; after a rearrangement, the surface C initially bonded only to dangling bonds at the CeO₂ surface to form irregular zigzag structures, two-dimensional bands and odimensional islands which eventually grew into flat clusters. With a strong interaction between Cu and CeO₂ , the same adsorbance may sometimes produce a variety of configurations, the activation energy is generally low, and the deposited Cu can move back and forth between these configurations. Many deposited Cu ions on CeO₂ (101 0) and (112 0) surfaces are slightly positive, probably in an active phase, and the positively charged Cu complexes can contribute to the activation of the fuel gas.

Key words: SOFC; composite anode; CeO₂ ; density functional