Title:	Catalytic details of cuprous oxide (Cu2O) in CO oxidation
DNr:	NAISS 2024/22-1456
Project Type:	NAISS Small Compute
Principal Investigator:	Joakim Halldin Stenlid <kjhs@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2024-11-11 – 2025-12-01
Classification:	10403
Keywords:

Abstract

This project aims to advance our understanding of low-temperature CO oxidation catalyzed by cuprite (Cu2O), a copper-based material that offers a promising alternative to platinum-group metals, which are often used in traditional three-way catalytic converters in combustion engines. By investigating the atomic-scale mechanisms behind Cu2O's catalytic behavior, the project seeks to enhance its performance for CO oxidation and broaden its applicability in industrial processes. To achieve these objectives, density functional theory (DFT) calculations will examine CO interactions and reactions on the (110) and (111) facets of Cu2O. Experimental validation will come from synchrotron-based X-ray photoemission spectroscopy (XPS) and scanning tunneling microscopy (STM) data produced by our research group and collaborators. Simulations of XPS spectra will also be conducted to enable a precise comparison with experimental results. Ultimately, the findings will inform strategies to design Cu2O catalysts optimized for low-temperature CO oxidation, promoting sustainable catalytic processes while reducing dependency on scarce resources.