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Updated: Mar 6, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Understanding surface site structures and properties by first principles calculations: an experimental point of view!
Aleix Comas-Vives1, Kim Larmier, Christophe Copéret
1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 1-5, CH-8093 Zürich, Switzerland. ccoperet@ethz.ch.
Abstract:
The characterization of the active sites in heterogeneous catalysts is highly challenging and hinders the rational development and design of better catalysts. One approach to achieve this goal is Surface Organometallic Chemistry (SOMC), which allows generation of well-defined active sites characterized at the molecular level using spectroscopic methods. Due to many advances in the field and the increase of computational power, Computational Chemistry (CompChem) plays a key role in providing an atomistic understanding of these systems and the nature of the active sites. In this perspective, we discuss how CompChem has been essential in helping us to understand a broad range of systems from the surface chemistry of the support materials themselves, to the structure, spectroscopic signatures and activity of single-site catalysts and supported metallic nanoparticles.
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