Zeolites are an important class of materials that have wide ranging applications such as heterogeneous catalysts and adsorbents which are dependent on their framework topology. For new applications or improvements to existing ones, new zeolites with novel pore systems are desirable. We demonstrate a method for the synthesis of novel zeolites using the ADOR route. ADOR is an acronym for Assembly...

Cation exchange capacity (CEC) is an important characteristic of zeolites, especially when they are used as adsorbents in the aqueous system. However, no international standard method exists for the determination of CEC of zeolites. We determined CEC of Linde-type A and Na-P1 type zeolites at various pH (4 to 10) with a simple method, where Na+-saturated zeolites were prepared, and then various...

In this work, we incorporate the resolution-of-the-identity (RI) approximation into the theoretical framework of the local triatomics-in-molecules (TRIM) second-order Møller-Plesset (MP2) perturbation theory model. The resultant model, RI-TRIM MP2, emerges as a robust fourth-order methodology that extends the regime of practical MP2 calculations. With RI-TRIM MP2, correlation energy corrections...

Moller-Plesset second-order (MP2) perturbation theory remains the least expensive standard ab initio method that includes electron correlation, scaling as O(N5) with the number of molecular orbitals N. Unfortunately, when restricted Hartree-Fock orbitals are employed, the potential energy curves calculated with this method are of little use at large interatomic separations because of the diverg...

We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Delta C(n)/R(n), to its long-range behavior. The dispersion-corrected MP2 (MP2 + Delta vdW) results are in excellent agreement with the quantum chemistry "gold standard" [coupled cluster t...

We report the advances in the principal structural and experimental factors that might influence the carbon dioxide (CO2) adsorption on natural and synthetic zeolites. The CO2 adsorption is principally govern by the inclusion of exchangeable cations (countercations) within the cavities of zeolites, which induce basicity and an electric field, two key parameters for CO2 adsorption. More specific...

We present a new algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory (RI-MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associated with disk-based storage and access of the RI-MP2 t-amplitudes by utilizing a semi-direct batching approach ...

Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory and second-order Moller-Plesset perturbation (MP2). While these efficient realistic, they fall short of the accuracy ``gold standard'' coupled-cluster method, especially respect reaction isomerization barrie...

The saturation of negative charges of zeolites by specific cations to modify their physicochemical and catalytic properties has broadened the applications of zeolites. The adsorption behavior of H+ to Li+, Na+, K+, Rb+ and Cs+-saturated Linde-type A, Na-P1, mordenite, X type and Y type zeolites was evaluated at different pH-pM, where pH-pM is equal to log {(M+)/(H+)} and M+ represents either Li...