Presentation

Project Headline: COMBINED EXPERIMENTAL AND COMPUTATIONAL FRAMEWORK FOR THE HYDROGEN STORAGE ON MAGNESIUM-BASED NANOPARTICLES

Acronym: CEAF-HySTO

Project Registration Code: PN-III-P2-2.1-PED-2019-4816

Contract number: 302PED/2020

Project leader: Dr. Viorel Chihaia

Project host institution: “Ilie Murgulescu” Institute of Physical Chemistry, Romanian Academy

Total funding: 600000 LEI

Funding source: The Executive Agency for Higher Education, Research, Development and Innovation Funding (UEFISCDI)

Project duration: 24 months

Summary

Molecular simulations can help us to understand the microscopic origins of the investigated properties and phenomena and to orient the experiment design and the materials synthesis. Unfortunately, the electronic structure methods are computationally expensive and there not yet developed accurate empirical force fields (EFF) for magnesium hydride nanosystems. The main goal of the present proposal of project is to attain a research framework for the understanding of the hydrogen interaction with Mg-based bulk and nano-systems and of the formation and decomposition of MgH2, which is seen as the main solution for hydrogen storage.

Objectives

(i) the parameterization of an accurate EFF of type ADP (Angular Dependent Potential) for the hydrogen-magnesium interaction, which has to be transferable from bulk (liquid, polymorphs) Mg and MgH2 to their surfaces, interfaces and nanosystems. The ADP force field has to be able to predict the shapes of the MgHx nanoparticles (with a different contents x of hydrogen) that will be identified by the experimental investigations, for different particle-sizes. The Wulff techniques will be used to construct the nanoparticles, based on the surface energies of the most faces of the Mg and MgH2 polymorphs, calculated by DFT and ADP methods,

(ii) the design of proper analysis methods for the characterization of structural, dynamic, vibration properties of the nanoparticles with different degrees of hydrogenation, as well as the hydrogen (de)sorption and diffusion into the magnesium nanoparticle during the Molecular Dynamics simulations of hydride formation and decomposition,

(iii) the including of the analysis software as an user module in the simulation code LAMMPS, which is one of most performing simulation software, designed for High Performance Computing. (iv) the use of the parameterized force field in the frame of the project for guiding the synthesis of the pristine and confined Mg-based nano-hydrides.

Working Plan