催 化 论 坛
Modelling the Effects of Chemical Environments on Oxide-Supported Catalysts
Prof. Stefano Fabris
Istituto Officina dei Materiali – Consiglio Nazionale delle Ricerche, Italy
Catalysts for fuel cell electrodes are presently relying on Pt-group metals. The high price and low abundance of these active metals underpin an engineering effort for reducing the catalyst load. In the context of oxide-supported metal catalysts, this calls for identifying strategies to functionalise the supporting oxide surfaces so as to stabilise ultra-low dispersions. Moreover, such catalytic materials operate in heterogeneous chemical environments and at temperature and pressure conditions that severely impact on the catalyst structure, stability and reactivity.
In this talk I will discuss how computational materials modelling can predict key guidelines for the design of novel sustainable catalysts and how these predictions rely on the inclusion of realistic chemical environments into the simulations.
Density functional theory calculations are combined with molecular dynamics, ab-initio thermodynamics, metadynamics, and other enhanced-sampling methods to investigate the surface chemistry of Pt/ceria (CeO2) catalysts in a wide range of compositions and environments, ranging from model surfaces at T=0 K in vacuum conditions to realistic wet electrodes at finite temperatures. The computational predictions are confirmed by the dedicated synthesis and characterisation of model catalytic systems that mimic nanostructured large-area materials. This allows us to propose guidelines for the design of new materials with increased catalytic efficiency and reduced precious-metal content.
Prof. Stefano Fabris obtained Ph.D. from the Queen's University of Belfast, UK. He was the director of "Istituto Officina dei Materiali" CNR-IOM, Trieste, Italy in 2014-2017. His research interests focus on computational materials science (from electronic structure to atomistic modelling); nanostructured materials for artificial photosynthesis, water splitting, hydrogen production/ purification and fuel cells; surface chemistry and heterogeneous catalysis; defect chemistry of materials; surface-supported organic and metal-organic. Prof. Fabris serves as an associate editor for Materials for Renewable and Sustainable Energy – Springer Ed. from 2012.