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Structural Shrinking and Rotation Decrease Quasi Surface Tension for Polar CeO2(100)
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2022-06-21 , DOI: 10.1002/adts.202200081
Hui Zhou 1 , Xin‐Ping Wu 1 , Xue‐Qing Gong 1
Affiliation  

Surfaces determine many important physicochemical properties of the solid materials, and the polar surfaces are particularly appealing for their unusual characteristics as they are intrinsically unstable and always reconstruct to compensate for the surface polarity. In this work, by performing density functional theory calculations corrected by on-site Coulomb interactions (DFT+U), it is determined that for polar CeO2(100), besides the classical O-t, Ce-t, and CeO4-t types of reconstruction, a series of novel “pocket-like” structures can give significantly better stabilities. It is proposed that the shrinking effect caused by the pocket formation can effectively reduce the surface tension, and specifically, promote the rotation of the CeO4 units at CeO4-t-p surface to further stabilize the edge Ce cations of the units. Such CeO4-t-p reconstructed CeO2(100) can also act as a promising support for the single metal atoms since the induced shrinking and rotation effects can further promote their adsorption and dispersion. This work provides new models to help understand surface reconstruction and adsorption.

中文翻译:

极性CeO2(100)的结构收缩和旋转降低准表面张力

表面决定了固体材料的许多重要物理化学性质,而极性表面因其不寻常的特性而特别有吸引力,因为它们本质上是不稳定的,并且总是通过重构来补偿表面极性。在这项工作中,通过进行由现场库仑相互作用 (DFT+U) 校正的密度泛函理论计算,确定对于极性 CeO 2 (100),除了经典的 Ot、Ce-t 和 CeO 4 -t 类型在重建过程中,一系列新颖的“口袋状”结构可以显着提高稳定性。提出由口袋形成引起的收缩效应可以有效降低表面张力,特别是促进CeO 4单元在CeO 处的旋转4 -tp 表面以进一步稳定单元的边缘 Ce 阳离子。这种CeO 4 -tp重构的CeO 2 (100)也可以作为单个金属原子的有希望的载体,因为诱导的收缩和旋转效应可以进一步促进它们的吸附和分散。这项工作提供了新的模型来帮助理解表面重建和吸附。
更新日期:2022-06-21
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