Multiscale modeling of hydrogen adsorption and aggregation on novel nickel-based two-dimensional materials

• Applicant: Professor Dr. Andrey V. Solovyov
• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 558998651

Hydrogen is recognised by national and international energy agencies as a promising and environmentally friendly fuel. Low-dimensional carbon materials (graphene, nanotubes) doped with light and transition metals have been proposed as the basis for hydrogen storage systems because of their large surface area and the ability of metal atoms to interact with hydrogen molecules. However, such materials are not yet optimised for widespread practical use, and the search for novel materials for hydrogen storage systems is therefore challenging. This project aims to study the mechanisms of adsorption, diffusion, chemistry, aggregation, and desorption of hydrogen on/from novel nickel-based two-dimensional (2D) materials – monolayers NiX2 (X = O, S, Se, Cl and Br) – using a computational multiscale approach combining density functional theory (DFT), classical and reactive molecular dynamics, and the stochastic dynamics methods. The proposed multiscale approach will enable the description of key physicochemical mechanisms of hydrogen adsorption and aggregation on nanomaterial surfaces, taking into account both short-time/(sub)nanoscopic scale quantum effects (e.g., the formation of atomic partial charges and alteration of the electronic band structure of the materials induced by adsorbates) as well as long-time/nano- and mesoscopic scale phenomena (e.g. H2 dissociation and the formation of new covalent bonds, stochastic processes of hydrogen diffusion and aggregation into nanostructures on a surface). Particular attention will be paid to the possibility of controlling hydrogen adsorption/desorption processes by varying temperature and pressure and by mechanical deformation of 2D materials. As an outcome of this project, the prospects of using the novel nickel-based 2D materials as hydrogen storage systems will be analysed in terms of the key physicochemical properties (adsorption energy, reaction barriers, adsorption and desorption rates, desorption temperature and pressure, thermal stability, achievable amounts of stored hydrogen at different conditions). The results obtained will be disseminated to experimental groups in the field of nanomaterials synthesis, which would be interested in the synthesis, characterisation and technological applications of the studied systems.

• DFG Programme: Research Grants