The cyclohexane is the common toxic volatiles emitted from the 8 various industry in worldwide leading to environmental degradation and human 9 illnesses. Hence, there is a requirement for an efficient and stable adsorbent for 10 adsorbing these toxic molecules to safeguard human health and the air atmosphere. 11 Hollow carbon spheres (HCS) are a new type of carbon nanomaterial with large specific 12 surface area, low density, and good chemical and thermal stability. In this study, DFT 13 simulations and static-dynamic adsorption studies of cyclohexane were carried out 14 using HCS as the adsorbent material. Among them, static adsorption focuses on 15 adsorption/desorption isotherm, adsorption isotherm model fitting and isosteric heat of 16 adsorption. Dynamic adsorption was mainly studied the effect of initial concentrations, 17 gas flow rate and ambient temperature on adsorption performance. The results showed 18 that HCS exhibited very good performance in cyclohexane adsorption.