Title:	Chemistry on metal and metal oxide surfaces
DNr:	SNIC 2018/3-110
Project Type:	SNIC Medium Compute
Principal Investigator:	Tore Brinck <tore@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2018-03-01 – 2019-03-01
Classification:	10407 10403 10402
Homepage:	https://www.kth.se/profile/tore/
Keywords:

Abstract

The research of the group is focused on fundamental problems in surface science with an emphasis on corrosion science, heterogeneous catalysis and electrochemical catalysis. Our efforts encompass atomic-level studies of the chemical processes that governs the chemistry at metal and metal oxide surfaces. This includes the use of conventional quantum chemical methods, but also the development of new computational methods for characterizing surface reactivity. We have recently showed that our new methods can be used to understand chemical interactions of molecules, nanoparticles as well as extended surfaces [e.g. Brinck et al, J. Phys. Chem. A (2016), 120, 10023-10032; Stenlid et al J. Am. Chem. Soc. (2017), 139, 11012–11015; and Stenlid et al, Phys. Chem. Chem. Phys (2018), 20, 2676-2692]. Our results open up new possibilities for inexpensive and efficient calculations of e.g. local properties of materials surfaces. We envisage that our approaches will be of great general use in e.g. the surface and materials sciences, with application in areas such as electrochemistry and heterogeneous catalysis. In the upcoming year we intend to continue the evaluation and validation of our new methods by benchmarking to more computationally demanding, conventional quantum chemical methods. In parallel with the methods development, we also perform mechanistic studies on corrosion of copper and copper oxides, as well as on heterogeneous catalysis and electrochemical catalysis. Our previous efforts have included understanding of the anoxic corrosion behavior of copper for the proposed application as waste container in the Swedish nuclear waste management program [e.g. Stenlid et al, Phys. Chem. Chem. Phys. (2016), 18, 30570-30584]. We have also obtained insight into the interactions of the socioeconomically and industrially important methanol, carbon monoxide and sulfur dioxide molecules on the surface of Cu2O [e.g. Besharat et al, J. Chem. Phys. (2017), 149, 244702; Soldemo et al, J. Chem. Phys. C (2017), 121,24011-24024]. Founded largely by Vetenskapsrådet (VR), our studies continue and will be carried out in close collaboration with experimental groups at KTH and Stockholm University (SU). Density functional theory (DFT) computations will be used in conjunction with experimental data obtained by electron microscopy techniques (STM), electron diffraction (LEED), sum frequency generation spectroscopy (SFGS) and photoelectron spectroscopy (XPS, UPS) at KTH, SU and Maxlab facilities. In the electrochemical catalysis project, we work side-by-side with to the synthetic solar energy group of Licheng Sun (KTH) to design efficient catalysts for water oxidation. In our research we carry out both static and dynamic density functional theory computations, and the size of our systems neccesitates the use of high performance supercomputers.