Journal Pre-proofs Full Length Article First principles study on the functionalization of graphene with Fe catalyst for the detection of CO 2 : Effect of catalyst clustering Muhammad Ali, Nacir Tit, Xiaodong Pi, Zain Hassan Yamani PII: S0169-4332(19)32969-1 DOI: https://doi.org/10.1016/j.apsusc.2019.144153 Reference: APSUSC 144153 To appear in: Applied Surface Science Received Date: 1 June 2019 Revised Date: 30 August 2019 Accepted Date: 21 September 2019 Please cite this article as: M. Ali, N. Tit, X. Pi, Z. Hassan Yamani, First principles study on the functionalization of graphene with Fe catalyst for the detection of CO 2 : Effect of catalyst clustering, Applied Surface Science (2019), doi: https://doi.org/10.1016/j.apsusc.2019.144153 This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. © 2019 Published by Elsevier B.V.