Computational-chemistry studies of functionalized nanocrystals, heterogeneous catalysis, and hydrogen bonding

SNIC 2018/3-311


SNAC Medium Compute

Principal Investigator:

Lars Ojamäe


Linköpings universitet

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10402: Physical Chemistry

Tertiary Classification:

10403: Materials Chemistry



This computational-chemistry project concerns subjects that are of relevance for environmental issues and for energy-resource utilization applications, especially in connection to the debate on the rising carbon dioxide levels in the atmosphere: CO2 to CH3OH conversion, chemical sensors, natural gas hydrates and CO2 storage. The focus is on understanding molecular processes that occur at the interface between adsorbed species and inorganic framework materials, such as the surface reactions in heterogeneous catalysis and chemical sensors, and to model the phase equilibria and the reaction rates ab initio. We are also studying the chemical vapour deposition (CVD) and the atomic layer deposition (ALD) processes, which are very important in the development of more efficient and energy-effective materials. Currently, the intricate molecular reaction mechanisms that underly the epitaxial growth on these materials are being studied. The aim is to depict a scheme that is based on the results for basic molecule-molecule or molecule-surface interactions but yet directly and simply tells us the consequences for the macroscopic thermodynamics, phase transitions, phase diagram as well as dynamical quantities such as time-dependent stabilities, reaction rates or sensor responses. To meet this end, we perform molecular quantum-chemical computations followed by thermodynamic and kinetic modelling, and recently also computational fluid dynamics. Many different and versatile theoretical-chemistry methods are applied to carry out these studies, for which supercomputing resources are essential. The main methods used are quantum-chemical computations (QC) of both the molecular and periodic types, molecular dynamics (MD) and nowadays foremost Monte Carlo (MC) simulations, topology analysis, ab initio MD and CPMD simulations. The codes used are public domain, commercial or developed by us.