Abstract
Supported gold nanoparticles are used for a wide range of catalytic processes. In this work, we use dispersion corrected density functional theory (DFT-D) to study the effect of commonly used support materials (MgO, C, CeO2) on small gold particles with up to 19 atoms. Our results show that the preferred cluster shape and morphology is highly dependent on the support material due to different adsorption strength and structural mismatch between the cluster and the surface material. We developed an algorithm to measure the mismatch between the cluster interface and the support surface. Moreover, depending on the support material, the gold clusters exhibit a positive or negative polarisation, which ultimately has strong implications on the catalytic activity of such particles. This behaviour is rationalised by an analysis of the electronic structure of the metal particles and support materials.
Highlights
Supported metal catalysts are used in many of the reactions required in the chemical industry.[1,2,3] Their catalytic efficiency is often related to exposed area of the support and structural properties such as supported particles’ size and shape
In agreement with previous reports, we found that the most stable position for a single gold atom adsorption on a magnesia support is on top of the oxygen.[40,41]
We carried out a systematic DFT-D(+U) study on Au clusters supported on MgO(001), C(0001), and CeO2(111)
Summary
Supported metal catalysts are used in many of the reactions required in the chemical industry.[1,2,3] Their catalytic efficiency is often related to exposed area of the support and structural properties such as supported particles’ size and shape. Our results show that the preferred cluster shape and morphology is highly dependent on the support material due to different adsorption strength and structural mismatch between the cluster and the surface material.
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