Zeolites are microporous materials with periodic framework structures. Efficient representation of crystal frameworks is important for the design and discovery new zeolites. We explore a graph-theoretic representation, namely Single Repeating Unit (SRU), which utilizes fewest tetrahedral atoms (T-nodes) their connectivity graph to describe zeolite framework. SRUs use topologically distinctive T...

Abstract Selective catalytic reduction with ammonia as reducing agent ( $$\hbox {NH}_3$$ NH 3 -SCR) is an efficient technology to control {NO}_\mathrm{x}$$ NO x emission during oxygen excess. Catalysts based on Cu-chabazite ...

A clear understanding of the crystal formation pathways zeolites remains one most challenging issues to date. Here we investigate synthesis nanosized chabazite (CHA) using organic template-free colloidal suspensions by varying time aging at room temperature and hydrothermal treatment 90 °C. The role mixed alkali metal cations (Na + , K Cs ) on CHA in was studied. Increasing precursor suspension...

Kinetic modeling of NH3 Selective Catalytic Reduction (NH3-SCR) NOx in Cu-chabazite washcoated monolithic reactors has recently become an important task for design, control and calibration heavy-duty engine aftertreatment systems. Development detailed accurate kinetic models rely on the correct simulation NO2 storage at different conditions. Here, schemes adsorption desorption were developed co...

We present an embedding approach to treat local electron correlation effects in periodic environments. In a single consistent framework, our plane wave based scheme embeds high-level calculation [here, Coupled Cluster (CC) theory], employing localized orbitals, into low-level the direct Random Phase Approximation (RPA)]. This choice allows for accurate and efficient treatment of long-range disp...

Ion exchange materials are used widely for the removal of radionuclides from contaminated water at nuclear licensed sites, during normal operating procedures, decommissioning and in accident clean-up, such as ongoing recovery operation Fukushima Daiichi power plant. Framework silicate inorganic ion materials, chabazite ((Na0.14K1.03Ca1.00Mg0.17)[Al3.36Si8.53O24]•9.7H2O), have shown particular s...