Current project(s):
see DFG (
GEPRIS) Homepage
and
Title: Beyond tetrahedral coordination in zeolite-type materials - A computational approach
3-year project
(05/2018 to 05/2021), funded by the
German
Research Foundation (DFG)
Project description
Zeolites are a
class of crystalline inorganic materials consisting of a three-dimensional
framework of corner-sharing
tetrahedra. By virtue of
their intrinsic porosity, zeolites and related materials with zeolite-type
topologies (
zeotypes) find use in various large-scale
applications, e.g. in gas and liquid separation, catalysis, and ion exchange.
Ideal zeolites correspond to a perfect framework of
tetrahedrally
coordinated atoms (T atoms) linked by oxygen atoms. However, there are many
examples of actual zeolite structures where some T atoms have a coordination
number (CN) that is larger than 4 because additional non-bridging species are
bonded to these sites. The present project explores such zeolite-type materials
with 'higher-coordinated' T atoms by means of electronic structure calculations
in the framework of dispersion-corrected density-functional theory (DFT). The
focus will be on two groups of materials, namely (1) fluoride-containing
all-silica zeolites and (2) hydrated
aluminophosphates
(
AlPOs). It is the primary aim of the project to
further the understanding of zeolite-type systems with higher-coordinated T
atoms on a fundamental level. Nevertheless, it can be anticipated that the
findings will also have a certain relevance to applications. For example, new
insights into the structure-directing properties of fluoride anions may aid the
rational development of new synthesis routes, and a better atomic-level
understanding of the framework-water interaction in hydrated
AlPOs can help to explain the different degree of water
stability of these materials, which is a crucial property for various
applications.
