Computational-chemistry studies of functionalized nanocrystals, heterogeneous catalysis, and hydrogen bonding
Title: Computational-chemistry studies of functionalized nanocrystals, heterogeneous catalysis, and hydrogen bonding
SNIC Project: SNIC 2014/1-168
Project Type: SNAC Medium
Principal Investigator: Lars Ojamäe <>
Affiliation: Linköping University
Duration: 2014-05-30 – 2015-06-01
Classification: 10407 10402 10403


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 ZnO, TiO2 and GaN, 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.