Study of CeO2 and Its Native Defects by Density Functional Theory with Repulsive Potential

Bolong Huang; Roland Gillen; John Robertson

首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Study of CeO2 and Its Native Defects by Density Functional Theory with Repulsive Potential

【24h】

Study of CeO2 and Its Native Defects by Density Functional Theory with Repulsive Potential

机译：利用排斥势的密度泛函理论研究CeO2及其自然缺陷

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

We investigated the native point defects in CeO2 by the density functional theory with repulsive potential (DFT+U) method and by use of a nonlinear core-corrected norm-conserving Ce pseudopotential. We find the neutral oxygen vacancy (V_O~0) in CeO2 to have a very low formation energy of only 0.39 eV in the O-poor limit. It is a deep donor with negative U behavior, stable only in its neutral and doubly positive states. The anion Frenkel defect is found to be the lowest energy disorder defect, with a formation energy of only 2.08 eV/defect site. These low formation energies arise, from the improved transferability of our Ce pseudopotential for its +3 and +4 valence states. The negative U behavior of V_o leads to excellent photocatalytic behavior, while the low formation energy of the anion Frenkel defect leads to a superior oxygen storage-and-release capability.

机译：我们通过具有排斥势的密度泛函理论（DFT + U）并利用非线性核校正的守恒范式Ce伪势研究了CeO2中的自然点缺陷。我们发现CeO2中的中性氧空位（V_O〜0）具有非常低的形成能，在O极差限度内仅为0.39 eV。它是具有负U行为的深层供体，仅在其中性和双重正态下稳定。发现阴离子Frenkel缺陷是最低的能量紊乱缺陷，其形成能仅为2.08 eV /缺陷位点。这些低形成能是由于我们的Ce伪电势对于+3和+4价态的转移能力提高而产生的。 V_o的负U行为导致出色的光催化行为，而阴离子Frenkel缺陷的低形成能导致优异的氧气存储和释放能力。

著录项

来源
《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2014年第42期|共9页
作者
Bolong Huang; Roland Gillen; John Robertson;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. Study of CeO2 and Its Native Defects by Density Functional Theory with Repulsive Potential [J] . Bolong Huang, Roland Gillen, John Robertson The journal of physical chemistry, C. Nanomaterials and interfaces . 2014,第42期

机译：利用排斥势的密度泛函理论研究CeO2及其自然缺陷
2. Out-of-equilibrium dynamics of repulsive Fermi gases in quasiperiodic potentials: A density functional theory study [J] . Francesco Ancilotto, Davide Rossini, Sebastiano Pilati Physical review. B, Condensed Matter And Materals Physics . 2018,第15期

机译：拟周期电势中排斥费米气体的不平衡动力学：密度泛函理论研究
3. Out-of-equilibrium dynamics of repulsive Fermi gases in quasiperiodic potentials: A density functional theory study [J] . Ancilotto Francesco, Rossini Davide, Pilati Sebastiano Physical review, B . 2018,第15期

机译：QuaSiphiodic电位中排斥性费米气体的均衡动态：密度泛函理论研究
4. Investigation of the CO2 reaction mechanisms on CeO2(111) and Ni/CeO2(111) using density functional theory [C] . Konstanze R. Hahn, Marcella Iannuzzi, Ari P. Seitsonen American Institute of Chemical Engineers Annual Meeting . 2012

机译：使用密度函数理论研究CeO2（111）和Ni / CeO2（111）的CO2反应机制
5. Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter. [D] . Pribram-Jones, Aurora. 2015

机译：热密度泛函理论，整体密度泛函理论和温暖致密物质的潜在泛函理论。
6. Hybrid Density Functional Theory Studyof Native Defects and Nonmetal (C N S and P) Doping in a Bi [O] . Jihua Zhang, §, Panluo Deng, 2020

机译：混合密度功能理论研究在BI中掺杂的本地缺陷和非金属（CNS和P）
7. Out-of-equilibrium dynamics of repulsive Fermi gases in quasi-periodic potentials: a Density Functional Theory study [O] . Ancilotto, Francesco, Rossini, Davide, Pilati, Sebastiano 2018

机译：准周期中排斥费米气体的失衡动力学潜力：密度泛函理论研究

Study of CeO2 and Its Native Defects by Density Functional Theory with Repulsive Potential

摘要

著录项

相似文献

相关主题

期刊订阅