Morphology and atomic-scale structure of single-layer WS2 nanoclusters
Abstract
Two-dimensional sheets of transition metal (Mo and W) 0) W-edge, but for the smallest nanoclusters also the (
010) S-edges become important. DFT calculations are used to construct phase diagrams of the WS2 edges, and describe their sulfur and hydrogen coordination under different conditions, and in this way shed light on the catalytic role of WS2 edges.