Project title: Computational investigations of bi- and tri-atomic catalysts for the electrochemical oxygen and carbon dioxide redox reactions.
Host Institution: Technical University of Denmark (DTU)
Host Supervisor: Prof. Jens K. Nørskov
Co-host Institution: École polytechnique fédérale de Lausanne (EPFL)
Co-host Supervisor: Prof. Nicola Marzari
Summary project: The development of inexpensive and efficient electrocatalysts for oxygen and carbon cycles is highly desirable to reduce the current dependence on fossil fuels and carbon dioxide emissions. Despite enormous efforts over the years, the discovery of an efficient electrocatalyst for these processes remains a great challenge. In this proposal, we explore the thermodynamic and kinetic descriptors defining the relationships between the intrinsic properties of two-dimensional (2D) materials with bi- and tri-atomic transition metal substituents and their activities toward oxygen (O2) and carbon dioxide (CO2) reduction reactions (ORR and CO2RR). The high-throughput screening of 2D materials databases with transition metal dopants will be performed using a combination of theoretical methods: like density functional theory (DFT) + Hubbard U corrections, solvent embedded grand canonical simulations, hybrid explicit/implicit solvent models, microkinetic modelling, and emerging machine learning algorithms. We envision that the unique geometric and electronic structure of bi- and tri-atom catalysts in this study have the potential to circumvent traditional scaling relationships on transition metal catalysts, which limit their activity. At the same time, the solvent-specific theoretical methodologies to be developed will open up the possibility to study the interfacial properties and applications of electrified surfaces. This study will not only intensify the prospects of 2D materials in the field of electrocatalysis but has also the potential to broaden their scope of application in diverse fields such as electrochemical sensors, the chemical industry, anti-corrosive material synthesis, and drug design.