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

SNIC 2017/1-295


SNAC Medium

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



The research project in the area of physical chemistry concerns fundamental studies of molecules, clusters and crystals, in which computational-chemistry methods are the tools used. The focus is on understanding molecular processes that occur at the interface between adsorbed species and foremost inorganic framework materials, such as surface reactions in heterogeneous catalysis or encapsulation of guest molecules in crystal cavities. A common theme is that the subjects are of relevance for environmental or energy-resource utilization discussions. The research activity can be roughly divided into two areas: functionalized nanoparticles and hydrogen bonding. The aims are to: 1. Clarify the chemistry of metal-oxide nanosized crystals and nanostructured materials, derive structures and properties of nanoparticles and their relation to particle size and shape, explore effects and possibilities of functionalization, and simulate chemical reactions at metal and metal-oxide surfaces. Especially the CO2 to CH3OH conversion catalyzed by metal/metal oxide nanoparticles, chemical sensors and chemical vapor deposition processes will to be investigated, Also under investigation are functionalized nanoparticles based on materials such as ZrO2, TiO2, GaN and SiC, and dye-sensitized solar cells. 2. Obtain a better understanding of H-bonded systems and water in different phases, and of the impact from the topology of the H-bond network on the thermodynamic properties. In particular methane/H2/CO2 ice clathrates are to be studied, but also pure ice phases and water clusters in the gas and liquid phases. A range of 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 Monte Carlo (MC) simulations, topology analysis, ab initio MD and CPMD simulations. The codes used are public domain, commercial or developed by us.