SOFC复合阳极中的Cu在CeO2表面上沉积的密度泛函研究

对固体氧化物燃料电池中的Cu-CeO2/YSZ复合阳极中的Cu在CeO2表面上沉积进行了密度泛函研究。Cu在CeO2的高对称性(101 0)表面的生长,首先键合于表面悬挂键或者表面成键轨道上,经过一次重排,表面的Cu层逐渐开始紊乱,变得凹凸不平并最终生长为三维团簇。对于(112 0)面,Cu初始只能键合于CeO2表面的悬挂键,然后生长为不规则的之字形结构、二维条带、二维岛并最终生长为扁平的团簇。Cu与CeO2之间存在很强的作用,在同一个吸附量下,有时可能存在多种构型,其活化能一般很低,沉积的Cu可在这些构型间来回迁移。很多位于CeO2 101 0))和(112 0)表面的Cu都带有略微的正价态,为可能的活性相,这些带正电荷的Cu有助于对燃料气的络合活化。

Deposition of Cu Contained in Composite SOFC Anode on CeO2 Surface: A Density Functional Study

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...