Evaluation of DFT methods to calculate structure and partial atomic charges for zeolite N

Vinuthaa Murthy, Monireh Khosravi, Ian Mackinnon

Research output: Contribution to journalArticleResearchpeer-review

Abstract

Zeolite N is a synthetic zeolite of the EDI framework type with chemical formula K12Al10Si10O40Cl2·8H2O Experimental and computational investigations verify the valuable ion-exchange capability of zeolite N. In this study, we assess the effects of Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) DFT models on zeolite structural parameters and on partial atomic charges of framework atoms. We applied these functionals with different quality of convergence and SCF tolerances, numerical basis sets and dispersion correction schemes. Optimized zeolite N structures are evaluated by comparing the atom positions and framework T—O bond lengths with experimental data. The obtained Si—O and A—O bond lengths of optimized structures in this study are in agreement with previous experimental and computational studies on zeolite N and other zeolites. The values of Mulliken partial atomic charges are sensitive to the choice of numerical basis sets. Results show that the GGA-PBE functional with DNP-4.4 basis set and TS dispersion correction scheme is a reliable DFT model in order to optimize and establish the structural parameters of zeolite N for further MD simulations.
Original languageEnglish
Article number109225
Pages (from-to)1-8
Number of pages8
JournalComputational Materials Science
Volume171
DOIs
Publication statusPublished - Jan 2020

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Zeolites
Bond length
Discrete Fourier transforms
Generalized Gradient
Structural Parameters
Charge
Partial
Calculate
Local density approximation
Atoms
evaluation
Evaluation
Electronic data interchange
Approximation
approximation
MD Simulation
Ion exchange
gradients
Ion Exchange
functionals

Cite this

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title = "Evaluation of DFT methods to calculate structure and partial atomic charges for zeolite N",
abstract = "Zeolite N is a synthetic zeolite of the EDI framework type with chemical formula K12Al10Si10O40Cl2·8H2O Experimental and computational investigations verify the valuable ion-exchange capability of zeolite N. In this study, we assess the effects of Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) DFT models on zeolite structural parameters and on partial atomic charges of framework atoms. We applied these functionals with different quality of convergence and SCF tolerances, numerical basis sets and dispersion correction schemes. Optimized zeolite N structures are evaluated by comparing the atom positions and framework T—O bond lengths with experimental data. The obtained Si—O and A—O bond lengths of optimized structures in this study are in agreement with previous experimental and computational studies on zeolite N and other zeolites. The values of Mulliken partial atomic charges are sensitive to the choice of numerical basis sets. Results show that the GGA-PBE functional with DNP-4.4 basis set and TS dispersion correction scheme is a reliable DFT model in order to optimize and establish the structural parameters of zeolite N for further MD simulations.",
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Evaluation of DFT methods to calculate structure and partial atomic charges for zeolite N. / Murthy, Vinuthaa; Khosravi, Monireh; Mackinnon, Ian.

In: Computational Materials Science, Vol. 171, 109225, 01.2020, p. 1-8.

Research output: Contribution to journalArticleResearchpeer-review

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AU - Mackinnon, Ian

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N2 - Zeolite N is a synthetic zeolite of the EDI framework type with chemical formula K12Al10Si10O40Cl2·8H2O Experimental and computational investigations verify the valuable ion-exchange capability of zeolite N. In this study, we assess the effects of Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) DFT models on zeolite structural parameters and on partial atomic charges of framework atoms. We applied these functionals with different quality of convergence and SCF tolerances, numerical basis sets and dispersion correction schemes. Optimized zeolite N structures are evaluated by comparing the atom positions and framework T—O bond lengths with experimental data. The obtained Si—O and A—O bond lengths of optimized structures in this study are in agreement with previous experimental and computational studies on zeolite N and other zeolites. The values of Mulliken partial atomic charges are sensitive to the choice of numerical basis sets. Results show that the GGA-PBE functional with DNP-4.4 basis set and TS dispersion correction scheme is a reliable DFT model in order to optimize and establish the structural parameters of zeolite N for further MD simulations.

AB - Zeolite N is a synthetic zeolite of the EDI framework type with chemical formula K12Al10Si10O40Cl2·8H2O Experimental and computational investigations verify the valuable ion-exchange capability of zeolite N. In this study, we assess the effects of Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) DFT models on zeolite structural parameters and on partial atomic charges of framework atoms. We applied these functionals with different quality of convergence and SCF tolerances, numerical basis sets and dispersion correction schemes. Optimized zeolite N structures are evaluated by comparing the atom positions and framework T—O bond lengths with experimental data. The obtained Si—O and A—O bond lengths of optimized structures in this study are in agreement with previous experimental and computational studies on zeolite N and other zeolites. The values of Mulliken partial atomic charges are sensitive to the choice of numerical basis sets. Results show that the GGA-PBE functional with DNP-4.4 basis set and TS dispersion correction scheme is a reliable DFT model in order to optimize and establish the structural parameters of zeolite N for further MD simulations.

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