Density functional theory calculations have been employed to investigate the adsorption and dissociation of H₂O, as well as the aggregation of H₂O over the clean and pre-adsorbed oxygen Cu(111) surface at different coverage. As the coverage increases, the adsorption ability of H₂O, OH, H and O species becomes gradually weaker, H₂O dissociation becomes more unfavorable on both the clean and pre-adsorbed oxygen Cu(111) surface. H₂O desorption is more favorable than its dissociation on the clean Cu(111) surface at the different coverage due to the weakly physical interaction between H₂O molecule and Cu surface. However, on the pre-adsorbed oxygen Cu(111) surface, the adsorbed oxygen atom promotes H₂O dissociation at different coverage, and H₂O prefers to be dissociated instead of its desorption at the coverage below 0.50 ML. For H₂O aggregation over Cu(111) surface, as the number of H₂O molecule increases, the aggregation becomes easier due to the stronger hydrogen-bond interaction among different adsorbed H₂O molecules, while the interaction between (H₂O)_n and Cu surface becomes weaker.

密度泛函理论计算已被用来研究H ₂ O的吸附和解离，以及在不同覆盖率下在干净和预吸附的氧Cu（111）表面上H ₂ O的聚集。随着覆盖率的增加，H ₂ O，OH，H和O物种的吸附能力逐渐变弱，在干净的和预吸附的氧Cu（111）表面上H ₂ O的离解变得更加不利。ħ ₂ ö解吸比其清洁的Cu（111）在不同的覆盖表面上的解离更有利的，由于与H之间的弱物理相互作用₂O分子和Cu表面。然而，在预吸附的氧Cu（111）表面上，吸附的氧原子在不同的覆盖率下促进H ₂ O的离解，并且H ₂ O倾向于离解而不是在低于0.50 ML的覆盖率下解吸。对于Cu（111）表面上的H ₂ O聚集，随着H ₂ O分子数量的增加，由于不同吸附的H ₂ O分子之间更强的氢键相互作用，而（H ₂ O ）_n和Cu表面变弱。