I²CNER Research Seeds

  • Photo conversion
  • Electrical Conversion
  • Materials / Transport / Heat
  • Hydrogen Energy
  • Chemicals
  • Carbon Dioxide (CO₂)

Theoretical chemistry, Computational materials science

Staykov, Aleksandar Tsekov (PI)

Associate Professor & Principal Investigator

Research Outline

Staykov laboratory specializes in theoretical and computational chemistry.
Our research is related towards simulation of materials used in the renewable energy technologies. We investigate chemical processes at the surface and interfaces of complex oxides used in solid oxide fuel cells, nanoparticles and nanostructures used in catalysis, and junction and interfaces with application in nanoelectronics and solar energy.

Research Methods and Facilities

We use first-principle calculations to study the properties of solids, surfaces, and interfaces. Amongst the preferred techniques are density functional theory, non-equilibrium Green’s function method, and first-principle molecular dynamics.