Molybdenum disulfide is a highly esteemed 2D material with interesting applications in nanoelectronics, composites, biotechnology and beyond. Its production through liquid-phase exfoliation in H2O is low-cost and eco-friendly. Herein, we present a detailed experimental and theoretical investigation seeking to explain the peculiar stability of MoS2 in H2O medium. By combining different microscopic (SEM, AFM and OM), spectrometric (Raman, UV-vis and AFM-FTIR), scattering (DLS) and ab initio simulation techniques, an edge-functionalization hypothesis for the excellent solvent properties of water for producing few-layer MoS2 has been demonstrated.