掺杂剂
密度泛函理论
材料科学
兴奋剂
电子结构
费米能级
金属
带隙
化学物理
电子
纳米技术
计算化学
化学
光电子学
冶金
物理
量子力学
作者
Zhou Yang,Gaixia Luo,Zhansheng Lu,Tom K. Woo,Kersti Hermansson
标识
DOI:10.1088/0953-8984/20/03/035210
摘要
The effects of noble metal (NM) dopants (NM = Pt, Rh) on the structural and electronic properties of ceria are studied using a density functional theory (DFT) method, with the inclusion of on-site Coulomb interaction (DFT+U). It is found that these NM dopants give rise to large perturbations of the atomic and electronic structures of ceria and induce metal-induced gap states at the Fermi level suitable for accommodating extra electrons, thereby lowering the reduction energy of ceria and making the NM-doped cerias more reducible than pure ceria. This mechanism for facilitating the reduction of ceria is different from that of Zr-doped ceria where the increased reducibility is largely due to the structural distortions and not to electronic modifications.
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