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）结合高斯型函数基组，针对两种造成水污染的重金属——镉（Cd）与铅（Pb）在单层石墨烯（graphene monolayers）上的吸附行为展开了研究。