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.

在本项研究中，我们采用周期性DFT（密度泛函理论）及高斯型函数基组，对两种导致水污染的重金属——镉（Cd）和铅（Pb）——在石墨烯单层的吸附行为进行深入研究。