Fig. 1
From: Effect of vacancies and edges in promoting water chemisorption on titanium-based MXenes
a Top-view of the 4 × 4 orthorhombic cell employed for the mixed terminated MXene surface. The supercell is also representative of homogeneously terminated surfaces. b Schematic of the single atomic defects considered: termination (VT), titanium (VTi) and carbon/nitrogen (VC/N) vacancies. c Perspective view (above) and cross-section (below) of the Ti8C3O8 nanoribbon, that we used for the edge effect oxidation. In the lower right corner, we provided a schematic of the octahedral coordination usually found for Ti atoms in MXenes, which instead is distorted in nanoribbons. Chemical elements are represented by different colors: Ti-grey, C-black, F-green, O-red, H-white