A DFT study on the Ag-decorated AlP nanosheets as chemical sensor for recognition of adrucil drug
Yan Cao, Aylar Feizollahi Vahid, Fatemeh Sadat Sadeghzadeh, Hamidreza Soleimanpour, Sheida Ahmadi, Mohammad Reza Poor Heravi
article (Uluslararası, Hakemli) | Yazar(lar): Yan Cao, Aylar Feizollahi Vahid, Fatemeh Sadat Sadeghzadeh, Hamidreza Soleimanpour, Sheida Ahmadi, Mohammad Reza Poor Heravi | Yıl: 2021 | Dergi/Kurum: COMPUTATIONAL AND THEORETICAL CHEMISTRY | İndeks: WOS.SCI | DOI: 10.1016/j.comptc.2021.113484 | Anahtar Kelimeler: AlP nan
We employed density functional B3LYP to inspect the impact of Ag-decoration on an AlP nanosheet (AlPNS) sensing performance in detection of adrucil (AR) drug. The interaction of the pristine AlPNS with the AR was found to be weak, and the sensing response is about 2.3. Decorating an Ag atom into the AlPNS surface increases the adsorption energy (E-ad) of AR from-5.8 to-23.6 kcal/mol. The sensing response significantly rises to 91.7 by Ag-decoration. A short recovery time of 15.7 s is found for the AR desorption from the Ag-decorated AlPNS surface at 298 K. The water solvent reduces E-ad of AR to-19.6 kcal/mol. Finally, we found that Ag-decorated AlPNS may be promising and highly sensitive AR sensor.