Density Functional Theory Investigation of Lead Adsorption by a Graphene Layer


  • Parastoo Bayat Department of Chemistry, Yadegar-e Imam Khomeini (RAH) Shahr-e Rey Branch, Islamic Azad University, Tehran, Iran
  • Mohammad Yousefi Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran



Graphene, Lead, Pollutant, Adsorption, DFT, Molecular orbital


According to the importance of heavy metal pollutants removal from environment, this work was performed to adsorb lead (Pb) metal by means of a model of graphene (Gr) layer. To approach this goal, density functional theory (DFT) calculations were performed to obtain the optimized 3D molecular structures besides evaluating the electronic features. The adsorption of Pb atomic substance was investigated in this work, and the results indicated its appropriate adsorption by the Gr layer. Moreover, examining the electronic molecular orbital features also indicated that the Gr model could work as a sensor for detection of the existence of Pb in addition to the capability of its adsorption and removal. As a consequence, the investigated model system of this work could be proposed for working in dual functions of detection and removal for Pb from the environment.


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How to Cite

Bayat, P., & Yousefi, M. (2022). Density Functional Theory Investigation of Lead Adsorption by a Graphene Layer. Advanced Journal of Science and Engineering, 3(1), 18–22.



Original Research Article