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Visualizing The Enhanced Chemical Reactivity of Mesoporous Ceria; Simulating Templated Crystallization in Silica Scaffolds at the Atomic Level

Sayle, T.X.T., Sayle, D.C. (2014) Visualizing The Enhanced Chemical Reactivity of Mesoporous Ceria; Simulating Templated Crystallization in Silica Scaffolds at the Atomic Level. Journal of the American Chemical Society, 136 (10). pp. 4056-4065. ISSN 0002-7863. (doi:10.1021/ja500443m) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:43321)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1021/ja500443m

Abstract

Unique physical, chemical, and mechanical properties can be engineered into functional nanomaterials via structural control. However, as the hierarchical structural complexity of a nanomaterial increases, so do the challenges associated with generating atomistic models, which are sufficiently realistic that they can be interrogated to reliably predict properties and processes. The structural complexity of a functional nanomaterial necessarily emanates during synthesis. Accordingly, to capture such complexity, we have simulated each step in the synthetic protocol. Specifically, atomistic models of mesoporous ceria were generated by simulating the infusion and confined crystallization of ceria in a mesoporous silica scaffold. After removing the scaffold, the chemical reactivity of the templated mesoporous ceria was calculated and predicted to be more reactive compared to mesoporous ceria generated without template; visual “reactivity fingerprints” are presented. The strategy affords a general method for generating atomistic models, with hierarchical structural complexity, which can be used to predict a variety of properties and processes enabling the nanoscale design of functional materials.

Item Type: Article
DOI/Identification number: 10.1021/ja500443m
Subjects: Q Science
Q Science > QD Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Dean Sayle
Date Deposited: 13 Oct 2014 14:51 UTC
Last Modified: 23 Jan 2020 04:08 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/43321 (The current URI for this page, for reference purposes)
Sayle, D.C.: https://orcid.org/0000-0001-7227-9010
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