SKM 2023 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 29: Supported Nanoclusters: Structure, Reactions and Catalysis
O 29.7: Vortrag
Dienstag, 28. März 2023, 12:00–12:15, CHE 91
A hybrid QM/MM framework to study single metal atom adsorption on doped diamond surfaces — •Shayantan Chaudhuri1, Andrew J. Logsdail2, and Reinhard J. Maurer1 — 1University of Warwick, Coventry, UK — 2Cardiff University, Cardiff, UK
Polycrystalline boron-doped diamond is widely used as a working electrode material in electrochemistry, and its properties such as a high stability make it an appealing support material for nanostructures for (electro)catalytic applications. Experiments have shown that electrodeposition can lead to the creation of stable small nanoclusters and even single metal adatoms on diamond. We investigate the structural stability and reactivity of single atoms on diamond as predicted by density functional theory. As hybrid functionals are computationally intractable for large-scale periodic surface structures, we use the quantum mechanics/molecular mechanics (QM/MM) methodology to compare different density-functional approximations on equal footing. We investigate the adsorption energy and kinetic stability of metal single atoms on an oxygen-terminated diamond (110) surface and explore the role of structural defects such as vacancies and dopants on metal atom adsorption. Our work forms the foundations for the study of metal nanocluster formation on diamond.