@article{Agarwal2016,
abstract = {MoO3 is a versatile catalyst for oxidation reactions that consists of bilayers connected by van der Waals interaction. In principle, a MoO3 nanocrystal can be exfoliated to create two-dimensional ribbons. For this article, we study the difference between the chemistry of slabs having a variety of crystal faces and that of the edges of ribbons cut from a two-dimensional bilayer. As a descriptor of chemical reactivity we use the energy of oxygen-vacancy formation: the easier it is to form an oxygen vacancy, the better oxidant the face of a slab or the edge of a two-dimensional ribbon is. We find that the properties of ribbon edges are different from those of the corresponding slab surfaces. The surface energies of slabs are in the order (010)s {\textless} (100)s {\textless} (101)s {\textless} (001)s, whereas the edge energies of ribbons are in the order 〈100〉r ≈ 〈101〉r {\textless} 〈001〉r (the subscript s indicates a slab, and r, a ribbon). Among the surfaces studied, we have found that (001)s and (101)s faces have the lowest oxygen-vacancy formation energies, and (010)s has the highest. In contrast, among the edges studied, 〈101〉r has the lowest vacancy formation energies. Our calculations suggest that no benefit is obtained by creating 〈100〉r or 〈001〉r ribbon edges. However, a significant decrease of oxygen-vacancy formation energies is observed on formation of 〈101〉r edge by exfoliating (101)s slabs. Also, among the structures studied, we found 〈101〉r edges to be the most reactive and (010)s surfaces to be the least reactive.},
author = {Agarwal, Vishal and Metiu, Horia},
doi = {10.1021/acs.jpcc.6b06589},
journal = {Journal of Physical Chemistry C},
number = {34},
pages = {19252--19264},
title = {{Oxygen Vacancy Formation on $\alpha$-MoO3 Slabs and Ribbons}},
volume = {120},
year = {2016}
}