Fig. 4From: Effect of vacancies and edges in promoting water chemisorption on titanium-based MXenesOptimized configurations of H2O adsorbed on different clusters of vacancies for Ti2CF2 (a–c) and Ti2C(OH)2 (d–f). The clusters of defects consist of one titanium vacancy and up to three termination vacancies, as 1VTi + 1VT (a, d), 1VTi + 2VT (b, e) and 1VTi + 3VT (c, f). The yellow arrow highlights the presence of the water molecule interacting with the defected Ti2C(OH)2 surfaceBack to article page