Title:	Chemistry on metal and metal oxide surfaces and nanoparticles, functionalized 2D-materials and single atom catalysts
DNr:	SNIC 2020/5-167
Project Type:	SNIC Medium Compute
Principal Investigator:	Tore Brinck <tore@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2020-04-01 – 2021-04-01
Classification:	10407 10403 10402
Homepage:	https://www.kth.se/che/tfk/staff/seniors/brinck-1.80061
Keywords:

Abstract

The research is focused on analyzing chemical interactions in surface science and molecular sciences, including applications in corrosion, renewable energy, catalysis and medicine. Our efforts encompass atomic-level studies of the chemical processes that governs the chemistry at metal and metal oxide surfaces and nanoparticles, 2D materials, such as graphene and borophene, and further includes single atom catalysts on different matrices. Computational approaches include conventional DFT, but also the development of new methods for characterizing surface reactivity based on the computation of DFT-based local surface properties (MASP). Our Molecular Surface Property Approach (MASP) is used to analyze and predict chemical interactions of molecules, nanoparticles as well as extended surfaces, and has e.g. applications in electrochemistry and heterogeneous catalysis.. The current status of MASP was recently reviewed in an invited progress report, i.e. Brinck and Stenlid, Adv. Theory Simul., (2019), 2, 1800149. MASP opens up new possibilities for inexpensive and computationally efficient predictions of local interaction sites and associated interactions strengths at complex materials surfaces. The extension to periodic DFT calculations was recently reported in Stenlid et al., Phys. Chem. Chem. Phys., (2019), 21, 17009. . We are currently working on a new computer code for more automated computation and analysis of MASP properties. It will be incorporated into ASE, and allow the use of a variety of DFT codes, e.g. GPAW and VASP. We have recently initiated a collaboration with the group of Ki Tae Nan at Seoul National University who synthesize and characterize well-defined chiral gold nanoparticles. The nanoparticles are, among other applications, of interest for stereoselective electrocatalysis. Due to the particle sizes it is difficult to identify and characterize the active sites by conventional DFT-approaches, which makes them particularly interesting for the MASP. In parallel with the methods development, we also perform structural and mechanistic studies related to corrosion and heterogeneous catalysis. During the last year we have analyzed the interaction of atomic hydrogen with crystalline Cu2O in a combined computational (DFT) and experimental study (Tissot et al. J. Phys. Chem. C (2019), 123, 22172) in collaboration with group of Jonas Weissenrieder who employs surface sensitive microscopy and spectroscopy based on synchrotron radiation. We have also analyzed electrocatalysis of the nitrogen reduction reaction (NRR) i single atom based Vanadium catalysts incorporated B/N doped carbon based 2 D materials, e.g. modified graphenes. A manuscript is being prepared and subsequent studies are in progress. We will continue to work on electrochemical catalysis of the NRR with the purpose of designing efficient catalysts. Potential catalysts include nanoparticles as well as extended surfaces of metals and metal oxides, as well as 2-D materials (films), such as graphene and borophene, and single atom catalysts in different matrices. The studies of chiral anoparticles we will not only be using the MASP but alsot detailed mechanistic DFT studies of the relevant electrocatalytic reactions. We will carry out both static and dynamic DFT computations, and the size of our systems necessitates the use of high performance supercomputers.