Effective Adsorption of a-series Chemical Warfare Agents on Graphdiyne Nanoake; A DFT Study Hasnain Sajid COMSATS Institute of Information Technology - Abbottabad Campus Sidra Khan COMSATS Institute of Information Technology - Abbottabad Campus Khurshid Ayub COMSATS Institute of Information Technology - Abbottabad Campus Tariq Mahmood (
[email protected] ) COMSATS Institute of Information Technology - Abbottabad Campus https://orcid.org/0000-0001- 8850-9992 Research Article Keywords: Graphdiyne nanoake, Chemical warfare agents, DFT, QTAIM, SAPT, RDG Posted Date: February 10th, 2021 DOI: https://doi.org/10.21203/rs.3.rs-209734/v1 License: This work is licensed under a Creative Commons Attribution 4.0 International License. Read Full License Version of Record: A version of this preprint was published at Journal of Molecular Modeling on April 1st, 2021. See the published version at https://doi.org/10.1007/s00894-021-04730-3. Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake; a DFT study Hasnain Sajid#, Sidra Khan#, Khurshid Ayub, Tariq Mahmood* Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad-22060, Pakistan *To whom correspondence can be addressed: E-mail:
[email protected] (T. M) # Hasnain Sajid & Sidra Khan have equal contributions for first authorship 1 Abstract Chemical warfare agents (CWAs) are highly poisonous and their presence may cause diverse effect not only on living organisms but on environment as well. Therefore, their detection and removal in a short time span is very important. In this regard, here the utility of graphdiyne (GDY) nanoflake is studied theoretically as an electrochemical sensor material for the hazardous CWAs including A-230, A-232, A-234.