Title:	DFT calculations for linkers in MOF
DNr:	NAISS 2024/22-919
Project Type:	NAISS Small Compute
Principal Investigator:	Chenxi Li <chenxili@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2024-06-27 – 2025-07-01
Classification:	10402
Keywords:

Abstract

MOFs, with their high surface areas and tunable properties, are vital for applications like gas storage, catalysis, and drug delivery. Understanding the electronic structure and interactions of MOF linkers is crucial for accurate molecular dynamics (MD) simulations of the electrocatalytic reaction happened in MOF. We aim to perform Density Functional Theory (DFT) calculations on linkers of Metal-Organic Framework (MOF) materials as a reference system to support our further MD simulations. Our objectives include: (1) structure optimization; (2) transition state searching; (3) reaction energy and reaction barrier calculation; (4) electronic structure and vibration analysis, which need the quantum chemistry program like Gaussian and Jaguar installed on Tetralith. We need to study different types of linkers in MOF and most of the linkers are organic molecules with transitional metal which is more difficult to apply DFT calculation and may have different spin state during the reaction. The large amount of computational resources we need is essential for accurate DFT calculations. Expected outcomes are assisting and correcting MD simulations of reactions in MOF by using the DFT reference system which will significantly advance our understanding of MOF materials, ultimately enhancing their design and application in various fields.