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Programmable catalysis by support polarization: elucidating and breaking scaling relations
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Programmable catalysis by support polarization: elucidating and breaking scaling relations
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Journal Article
Programmable catalysis by support polarization: elucidating and breaking scaling relations
2023
Overview
The Sabatier principle and the scaling relations have been widely used to search for and screen new catalysts in the field of catalysis. However, these powerful tools can also serve as limitations of catalyst control and breakthrough. To overcome this challenge, this work proposes an efficient method of studying catalyst control by support polarization from first-principles. The results demonstrate that the properties of catalysts are determined by support polarization, irrespective of the magnitude of spontaneous polarization of support. The approach enables elucidating the scaling relations between binding energies at various polarization values of support. Moreover, we observe the breakdown of scaling relations for the surface controlled by support polarization. By studying the surface electronic structure and decomposing the induced charge into contributions from different atoms and orbitals, we identify the inherent structural property of the interface that leads to the breaking of the scaling relations. Specifically, the displacements of the underlying oxide support impose its symmetry on the catalyst, causing the scaling relations between different adsorption sites to break.
Can support polarisation introduce an extra degree of freedom in catalyst scaling relations? This research considers a computational approach for studying catalysts on polar supports and identifies the origin of broken scaling relations.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Springer Science and Business Media LLC,Nature Portfolio
