Parisa Nematollahi postdoc researcher FWO

Research Parisa Nematollahi

Research team

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.

Computational exploration of new pathways in gas conversion on novel nanocatalysts. 01/11/2020 - 31/10/2024

Abstract

Conversion of greenhouse gases (especially CH4 and CO2) to valueadded chemicals is of great importance in the context of climate change as well as chemical industry. The traditional conversion of CH4 and CO2 often requires high temperature and pressure using 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 chemical, environmental and economic perspective. Recently, single individual metal atoms anchored to graphene-based materials are explored as novel materials not only because they minimize material usage, but also because they may surpass conventional catalysts in terms of the high specific activity. In this project, I will employ DFT calculations to explore a new class of nanocatalysts by tailoring their surfaces. The detailed mechanisms of direct chemical and electrochemical conversion of CH4 and CO2 gases to fuels on these tailored nanocatalysts will be studied. I will explore how these mechanisms control the reaction rates by developing a specific kinetic model for each chemical (electrochemical) reaction. To obtain a more global understanding of optimized conversion and energy efficiencies, the computational results will be compared to both experimental literature data and collaboration results.

Researcher(s)

Research team(s)

Project type(s)

  • Research Project

Computational design of improved catalysts for plasma catalytic dry reforming of methane. 01/10/2016 - 30/09/2020

Abstract

This projects aims at the computational screening and design of bimetallic nanocatalysts for plasma catalytic dry reforming of methane. This reaction is highly interesting from both from an ecological as well as an economical point of view, since the reactants (CH4 and CO2) are strong greenhouse gases, while the product (syngas, i.e., a mixture of CO and H2) is the raw material for a wide variety of chemicals, including synthetic fuels. Based on extensive density functional theory calculations, a large number of potentially interesting catalyst candidates will be screened on 3 criteria: 1) adsorption and desorption of relevant plasma species from the catalyst surface (thermodynamic screening); 2) energy barriers of elementary reactions at the catalyst surface (1st kinetic screening); and 3) reaction rate coefficients of elementary reactions at the catalyst surface (2nd kinetic screening). In each of these steps, less suitable catalyst candidates are excluded in order to narrow down the list of remaining potentially interesting catalyst candidates. This will eventually lead to a list of catalysts which are theoretically suitable for syngas formation starting from plasma species derived from CH4 and CO2.

Researcher(s)

Research team(s)

Project type(s)

  • Research Project