Data for: Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: a theoretical investigation

In the current study, we use periodic DFT and Gaussian type function basis sets to study the adsorption of two heavy metals that cause water pollution, namely: Cd and Pb onto graphene monolayers.

本研究采用周期性密度泛函理论（periodic DFT）与高斯型基组（Gaussian type function basis sets），对两类引发水污染的重金属——镉（Cd）与铅（Pb）在单层石墨烯表面的吸附过程展开了研究。