SKM 2021 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 1: 2D materials and their heterostructures (joint session DS/CPP/HL)

CPP 1.7: Vortrag

Montag, 27. September 2021, 12:45–13:00, H3

Predicting the adsorption of alkali metals on 2D materials — Maofeng Dou and •Maria Fyta — Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany

The adsorption of alkali metal atoms on two-dimensional transition metal dichalcogenides (2D TMDCs) is investigated using quantum-mechanical calculations. Specifically, we evaluate the adsorption characteristics of Li on 2D TMDCs through the respective adsorption energies. We decompose these energies into separate components in order to fundamentally understand the adsorption process. The adsorption energies of lithium on 2D TMDCs were found to strongly and linearly correlate with the energy of the lowest unoccupied states of the materials. Accordingly, we propose and demonstrate the use of this energy as a descriptor for predicting adsorption energies. We further proceed with additional 2D TMDCs and adsorbed alkali atoms in order to generate a database that allows us to learn and make predictions. Our results strongly support the use of the energy of the lowest unoccupied states as a novel efficient descriptor for a data-driven design of materials with pre-selected properties and functions for target applications.