Chemistry and Catalysis on surfaces and nanoparticles, functionalized 2D-materials,single atom catalysts and condensed phases.
Title: Chemistry and Catalysis on surfaces and nanoparticles, functionalized 2D-materials,single atom catalysts and condensed phases.
DNr: NAISS 2023/5-196
Project Type: NAISS Medium Compute
Principal Investigator: Tore Brinck <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2023-05-01 – 2024-05-01
Classification: 10407 10403 10402


The research is focused on analyzing chemical interactions in surface science and molecular sciences, including applications in catalysis, energy research and medicine. Our efforts encompass atomic-level studies of chemical processes at crystalline surfaces and nanoparticles, 2D materials, e.g. doped graphene and silicene, and single atom catalysts and molecules in different matrices. Computational approaches include conventional ab initio and DFT methods, but also the development of new methods for characterizing surface reactivity using DFT-based local surface properties (MASP). We also use molecular dynamics (MD) simulations to analyze hydrate formation and the interactions between hydrocarbons and water under high pressure. Our Molecular Surface Property Approach (MASP) is used to analyze chemical interactions of molecules, nanoparticles as well as extended surfaces. MASP was recently reviewed in an invited article, i.e. Adv. Theory Simul., (2019), 2, 1800149. It allows for computationally efficient predictions of local interaction sites and interactions strengths at complex materials surfaces. The extension to periodic DFT calculations was reported in Phys. Chem. Chem. Phys., (2019), 21, 17009. We are developing new computer codes for more automated computation and analysis of MASP. They are incorporated into ASE, and allow for a variety of DFT codes, e.g. GPAW, CP2K and VASP. E.g., we have used MASP in collaboration with Seoul National University to characterize chiral gold nanoparticles are syntesized for use as electrocatalysts in a medical sensors. We will continue to study these very large systems and apply them in catalysis and medicine. MASP and DFT modelling are used for structural and mechanistic studies related to heterogeneous catalysis, including electrocatalysis, and solar energy applications. One focus area is the nitrogen reduction reaction (NRR), which is of central importance for reducing the global use of fossil fuels. We have found boron doped silicon (BSi) and germanium (Ge) materials to be very promising for the NRR as they bind N2 stronger than H2, which is key for efficient NRR catalysts. However, further design is needed to optimize the subsequent steps of NRR. We will continue to explore doped 2D materials, surfaces as well as nanostructured materials (e.g. particles) to obtain improved catalysts. We and Jonas Weissenrieder (Nanophysics KTH) have just begun a collaboration with Jiacheng Wang at Chinese Academy of Sciences to study electrocatalytic reactions, e.g., production of ammonia and formate from nitrate and glycerol, with nanostructured catalyst. This Stint-supported project will combine expertise in DFT (Brinck), surface characterization (JW), and material synthesis (Wang) for developing electrocatalyst for synthesis of valuable chemicals from waste products. We will continue to study reactive adsorption of iodine on platinum in relation to Pt electrodes in perovskite solar cells. MASP analysis and computated adsorption energies and spectroscopic properties (XPS etc) are combined with experimental surface characterization at Physics KTH and Chemistry UU. We use MD (Gromacs) to study the mechanism and kinetics of methane hydrate formation under high pressure. All-atom force fields are used to analyze isotope effects, which lengthens simulation times (several microseconds) compared to earlier studies.