表面改性
密度泛函理论
纳米颗粒
热重分析
缩放比例
曲面(拓扑)
量子化学
材料科学
产量(工程)
催化作用
功能群
化学
计算化学
化学工程
纳米技术
物理化学
分子
复合材料
有机化学
几何学
数学
工程类
聚合物
作者
Xing Huang,Binghui Wang,Eric A. Grulke,Matthew J. Beck
摘要
Understanding and controlling the performance of ceria nanoparticle (CNP) catalysts requires knowledge of the detailed structure and property of CNP surfaces and any attached functional groups. Here we report thermogravimetric analysis results showing that hydrothermally synthesized ∼30 nm CNPs are decorated with 12.9 hydroxyl groups per nm2 of CNP surface. Quantum mechanical calculations of the density and distribution of bound surface groups imply a scaling relationship for surface group density that balances formal charges in the functionalized CNP system. Computational results for CNPs with only hydroxyl surface groups yield a predicted density of bound hydroxyl groups for ∼30 nm CNPs that is ∼33% higher than measured densities. Quantitative agreement between predicted and measured hydroxyl surface densities is achieved when calculations consider CNPs with both –OH and –Ox surface groups. For this more general treatment of CNP surface functionalizations, quantum mechanical calculations predict a range of stable surface group configurations that depend on the chemical potentials of O and H, and demonstrate the potential to tune CNP surface functionalizations by varying temperature and/or partial pressures of O2 and H2O.
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