Simulations of ceria nanoparticles

SCC-DFTB simulations of ceria surfaces and nanoparticles

Uptake and distribution of ceria nanoparticles in cucumber plants.

The presence and release of nanoparticles (NPs) into the environment have important implications for human health and the environment. A critical aspect of the risk assessment of nanoparticles is to understand the interactions of manufactured nanoparticles with plants. In this study, the uptake and distribution characteristics of two types of ceria nanoparticles with sizes of ca. 7 nm and 25 nm...

Toward tuning the surface functionalization of small ceria nanoparticles.

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 nm(2) of CNP surface. Quantum mechanical calculations of ...

Bayesian Analysis of Ceria Nanoparticles from Line Profile Data

A Bayesian/Maximum entropy (MaxEnt) method is applied to quantify the broadening of Xray line profiles in terms of the nanocrystallite size effects in ceria. The analysis is in general agreement with transmission electron microscopy results, while demonstrating the importance of appropriate a priori information needed in the method. The analysis also identifies other microstructural effects, su...

High resolution mapping of surface reduction in ceria nanoparticles.

Surface reduction of ceria nano octahedra with predominant {111} and {100} type surfaces is studied using a combination of aberration-corrected Transmission Electron Microscopy (TEM) and spatially resolved electron energy-loss spectroscopy (EELS) at high energy resolution and atomic spatial resolution. The valency of cerium ions at the surface of the nanoparticles is mapped using the fine struc...