Researcher

Parisa Nematollahi

Research Expertise:The conversion of greenhouse gases (especially CH4 and CO2) to value-added chemicals is of great importance in the context of climate change as well as the chemical industry. Due to the harsh conditions of the traditional conversion methods of CH4 and CO2 in industry and the use of expensive and polluting metal surfaces, finding a clean catalyst with high selectivity to directly synthesize fuels from CH4 and CO2 gases at room temperature would thus be very beneficial from a chemical, environmental and economic perspective. My research concerns the computationally development of new nanocatalysts by means of density functional theory (DFT) calculations to investigate the atomistic details of the gas conversion reaction mechanisms on those novel nanocatalysts like graphene and carbon nanotube.

Keywords:NANOCHEMISTRY, SIMULATIONS, CATALYSIS, SURFACE SICENCE, GREENHOUSE GAS, CHEMISTRY, THEORETICAL STUDY, Chemistry (incl. biochemistry)

Disciplines:Inorganic chemistry, Macromolecular and materials chemistry, Physical chemistry, Theoretical and computational chemistry, Nanochemistry, Surface and interface chemistry, Catalysis, Inorganic green chemistry, Heterogeneous catalysis, Computational materials science

Research techniques:Density functional theory (DFT) from single molecules to periodic 0D, 1D and 2D surfaces. Scientific software for computational chemistry calculations (Gaussian, VASP, etc) on the HPC supercluster at UAntwerpen. Calculation of the system’s properties and analysis of the reactions, including charge transfer, electronic properties, and thermodynamics by means of MWFN, and GauessSum. Microkinetic modelling, Programming (Python and Unix shell scripting).

Users of research expertise:(Inter)national researchers, industrial partners, journalists, schools.