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采用密度泛函理论的平面波赝势法,分别研究在ZrO2(100)面上以氧为键桥和以锆为键桥的Pt(100)/ZrO2(100)界面模型的结合能、电子结构以及等电荷差分密度分布图。结果发现:在以氧为键桥的Pt(100)/ZrO2(100)-bridgeO界面结合能为1.978J/m2,而以锆为键桥的Pt(100)/ZrO2(100)-bridgeZr界面结合能为10.035J/m2,前者的界面结合能低于后者的界面结合能,即以锆为键桥的ZrO2(100)更容易与Pt(100)面结合。通过电子结构和等电荷差分密度分布图分析可知,以氧为键桥的Pt(100)/ZrO2(100)-bridgeO时,主要是锆氧之间存在电子转移,而以锆为键桥的Pt(100)/ZrO2(100)-bridgeZr时,不仅锆氧之间、而且铂锆之间也存在电子转移,铂锆之间主要是锆的4d电子轨道和铂的5d以及部分6s、5p电子轨道上的电子发生了转移并且成键结合,这说明在铂基材料中以锆为键桥的界面结合能有效提高铂基材料的强度。
Using the plane wave pseudopotential method of density functional theory, the binding energies, electronic structures of the Pt (100) / ZrO2 (100) interface model with oxygen as the bond bridge and zirconium bond as the bridge on ZrO2 (100) Equal charge difference density distribution. As a result, it was found that the binding energy of the Pt (100) / ZrO2 (100) -bridgeO interface using oxygen as a bridge was 1.978 J / m2, and that of the Pt (100) / ZrO2 Which can be 10.035J / m2, the former interface bonding energy is lower than that of the latter interface binding energy, that is ZrO2 (100) bond with zirconium is easier to bond with Pt (100) surface. Through the electronic structure and isoelectric charge density distribution analysis, we can see that there is electron transfer between zirconium and oxygen, while Pt (100) / ZrO2 (100) -bridgeO with oxygen as the bond bridge, Pt (100) -ZrO2 (100) -bridgeZr, not only between zirconium and oxygen, but also between the platinum and zirconium electron transfer between the platinum zirconium 4d mainly 4d electron and platinum 5d and some 6s, 5p electron orbitals The electrons are transferred and bond-bonded, indicating that the bonding of zirconium in the platinum-based material can effectively improve the strength of the platinum-based material.