Computational Analysis and Development of Heterogenous (Electro)Catalysts
Guest Speaker： Dr. Tore Brinck，KTH Royal Institute of Technology, Sweden
Inviter: Prof. Fuqiang Huang
Date&Time: Tuesday, 11th Nov. 15:00-16:00
Venue: Materials Innovation Building Hall (100)
Biography:
Tore Brinck is Professor of Physical Chemistry and Quantum Chemistry at the KTH Royal Institute of Technology, Stockholm, Sweden. He has a wide interest in computational modeling of chemical interactions and catalysis, particularly in condensed systems. Brinck is one of the main developers of the molecular surface property approach (MSPA) for characterizing the local interaction tendencies of a molecule based on computed surface properties rigorously defined from the eelectronic structure. The MSPA has been instrumental for the theoretical description of halogen bonding and its generalization into sigma-hole bonding. Recently, Brinck has demonstrated that not only main group compounds interact by sigma-holes but that they also are found at metal binding sites. He has coined the term Regium-bonding to denote the sigma-hole interactions of the noble atoms Au, Ag, and Cu, and demonstrated its importance for the catalytic properties of nanostructured gold. The application of local surface properties has further been extended to large nanoparticles and periodic systems and is currently being used in Brinck’s group to characterize and develop heterogenous electrocatalysts.
Brinck received his M.S. degree in Chemistry and Chemical Engineering from KTH Royal Institute of Technology in 1990. He subsequently moved to University of New Orleans (USA) for graduate studies in Quantum Chemistry and received his Ph.D. in 1993 with Professor Peter Politzer as supervisor.
Brinck started his professional career as an Assistant Professor in Physical Chemistry at KTH Royal Institute of Technology in 1993, and was promoted to Associate Professor in 1998, and to full Professor in 2006. He was the head of the Department of Chemistry between 2011 and 2017. He was chair of the Division of Computational Chemistry (DCC) of the European Chemical Society (EuChemS), 2004-2010, and he was a member of the Executive Committee of EuChems, 2004-2009. He is on the editorial board and has served as guest editor of Journal of Molecular Modeling since 2018. Since 2024 he has been the chair of the Review Panel for Inorganic, Materials and Organic Chemistry of the Swedish Research Council (VR). He has published more than 160 articles in international journals and has an H-index of 56 as of October 2025.
Abstract:
The surface electrostatic potential VS(r) is widely used for analysis and prediction of molecular interactions, such as halogen and hydrogen bonding. Maxima and minima in VS(r) characterize sites that interact with nucleophiles/Lewis bases and electrophiles/Lewis acids, respectively. We have developed VS(r) into an effective tool also for the analysis of chemical interactions within extended systems, such as nanoparticles and crystalline surfaces. The unique catalytic properties of nanostructured gold was attributed to maxima in VS(r), s-holes, at low coordinated atoms that serve as binding site for Lewis bases. We have further analyzed the binding of glucose to the chiral gap of a structurally precise chiral gold nano-particle that is (enantio)selective for electrochemical glucose oxidation. The VS(r) of the nanoparticle's binding site is complementary to that of glucose and thereby provides a similar binding mechanism to that of an enzyme's active site with its transition state. We have also applied this approach in the development of electrocatalysts, and showed that the surface electrostatic potential of metal-based catalysts can be tailored by structural or chemical modifications to improve their catalytic performance, e.g., for nitrate and nitrite reduction.
Another focus area has been electrocatalysts for electrochemical reduction of molecular nitrogen and carbon monoxide towards higher valued chemicals. N2 and CO are challenging to activate by electrostatic interactions because of their low Lewis basicities and strong triple bonds. Today’s best catalysts are based on expensive and rare transition metals that instead bind to N2 and CO by a combination of s-donation and π-backdonation. This mechanism requires accessible d-orbitals on the catalysts, which exclude catalysts based on main-group elements. However, we have found that molecules of the types B(SiR3)3 and B(GeR3)3 bind N2 and CO with short and strong bonds, enabling selective activation of the N-N and C-O bonds. These molecules are bonded by a unique backdonation mechanism where the B-Si/Ge s-orbitals interact with the N2/CO p and π* orbitals. Heterogenous electrocatalysts with similar binding properties and local electronic structure can be afforded by doping of silicon and germanium compounds. In particular, boron-doped silicene and germanene were found to catalyze the electrochemical reduction of N2 to ammonia and CO to methanol. Complex multi-active site catalysts are needed to facilitate the selective reduction of CO to the C2-product ethanol. Boron based dual-atom catalysts, i.e. B-B or B-Cu in silicene, were found to catalyze ethanol production with low overpotentials. These catalysts function as effective three-atom catalysts as coordination to a neighboring Si plays an integral part of the C-C bond formation. This is in line with our general observation that selective catalysis of complex electrochemical reactions requires catalysts with multi-functional active sites similar to the active sites of enzymes.