Coal mines generate significant amounts of dust during production, transportation, and stockpiling, leading to health hazards and environmental pollution. To address the inefficiencies and environmental impact of current chemical dust suppressants, a novel dust suppressant was developed utilizing cellulose derived from Napier grass (NG), modified through carboxymethylation, and supplemented with polyvinyl alcohol (PVA) and polyacrylamide (PAM). Orthogonal experiments identified the optimal ratio of sodium carboxymethyl cellulose (CMC), PAM, PVA, and octyl phenol polyoxyethylene ether (JFC-1) as 1:0.2:8:0.48. The resulting formulation exhibited a coal shell strength of 82 HA and a solution viscosity of 12.4 mPa·s. Structural changes and reaction mechanisms were elucidated using infrared spectroscopy and scanning electron microscopy. The performance evaluations demonstrated a water retention time of 7 h at 50 °C, a dust suppression efficiency of 99.56 % at a wind speed of 12 m/s, and a penetration depth of 10.2 mm within 1 h. Furthermore, the suppressant achieved a degradation rate of 38.46 % after 10 degradation cycles, representing a 28.31 % improvement compared to similar products. Molecular dynamics simulations provided insights into the dust suppression effect and interaction mechanism with coal. The novel dust suppressants satisfy dust suppression requirements during the unloading process of surface coal mining and mineral storage operations, while introducing an innovative application for NG.