Below you find the complete list of Tier-1-projects since the start of the regular project application programme.

32 Projects found UAntwerp

The quest for superconductivity in atomically thin noble metals

Date: 01.12.2017
  • Promotor(s): Jonas Bekaert
  • Institution(s): UAntwerp
  • Domain(s): Chemistry
Many materials have recently been made atomically thin in experiments, even down to a single monolayer. Some metallic monolayers are observed to superconduct, i.e., to conduct electrical current without any resistance. It is not at all clear, however, what the requirements are for such ultrathin film to superconduct and if materials that do not superconduct in bulk form can do so when made ultrathin. To elucidate this question we will carry out state-of-the-art first-principles calculations of the electronic and vibrational properties of such films on a semiconducting substrate, to explore specifically superconductivity among monolayer noble metals.

Adsorption energies of carbon nanotubes on bimetallic catalysts: impact for chirality-selective growth

Date: 01.07.2017
  • Promotor(s): Charlotte Vets
  • Institution(s): UAntwerp
  • Domain(s): Chemistry
Carbon nanotubes (CNTs) have great potential for application in electronic components. Their electronic properties, however, depend strongly on their chirality (i.e. their exact structure). Existing growth methods, unfortunately, all result in a mixture of different chiralities. Hence, we strive to unravel the growth mechanisms and the catalyst’s influence on the resulting chirality, and to develop a generic screening procedure, able to select suitable catalysts fast and cheap. The focus of the present project lies on the thermodynamic part of the screening. For CNTs with various chiralities and NiFe, NiGa and FeGa catalysts with various compositions, we therefore study the energies of systems of a CNT adsorbed on a catalyst.

Ab initio study of the influence of atomic defects and strain on superconductivity in ultrathin transition metal dichalcogenides

Date: 01.07.2017
  • Promotor(s): Jonas Bekaert
  • Institution(s): UAntwerp
  • Domain(s): Physics
Transition metal dichalcoenide (TMD) materials, such as niobium diselenide (NbSe2) and tantalum disulfide (TaS2), have recently been made atomically thin in experiments - even down to a single monolayer. They ar observed to superconduct, i.e., to conduct electrical current without any resistance. It is not at all clear, however, in what way the number of atomic layers influences the properties of these ultrathin superconducting films. To elucidate this question we will carry out state-of-the-art first-principles calculations of the electronic and vibrational properties of these films that are at the origin of the superconducting state. We will in particular consider atomic defects, such as missing atoms in the lattice, as well as strain, as a means of adapting the superconducting behavior.

First-principles study of the superconducting properties of ultrathin transition metal dichalcogenides

Date: 01.03.2017
  • Promotor(s): Jonas Bekaert
  • Institution(s): UAntwerp
  • Domain(s): Chemistry
Transition metal dichalcogenide (TMD) materials, such as niobium diselenide (NbSe2) and tantalum disulfide (TaS2), have recently been made atomically thin in experiments even down to a single monolayer. They are observed to superconduct, i.e. to conduct electrical current without any resistance. It is not at all clear, however, in what way the number of atomic layers influences the properties of these ultrathin superconducting films. To elucidate this question we will carry out state-of- the-art first-principles calculations of the electronic and vibrational properties of these films that are at the origin of the superconducting state. We will also consider atomic defects, such as missing atoms in the lattice, as a means of adapting the superconducting behavior.

Study of redox reactions in Li-Rich layered oxides

Date: 01.03.2017
  • Promotor(s): Marnik Bercx
  • Institution(s): UAntwerp
  • Domain(s): Chemistry , Technology
Li-rich layered oxides have the potential to double the energy density of current Li-ion batteries. This extra capacity is believed to be related to the contribution of anionic redox processes. However, as the battery is cycled, the average voltage decreases, which is detrimental to the energy density of the battery. We aim to better understand the anionic redox processes by first calculating the projected density of states in order to analyse the energy levels of the oxygen states, as well as calculating the magnetic moments on the elements in the structure. Moreover, we want to investigate the cause of the voltage fade, i.e. the migration of transition metals, by calculating their energy barriers along different migration paths in the structure.