The Cl Functionalized Aluminum Nitride (AlN) and Aluminum Phosphide (AlP) Nanocone Sheets as Hydrogen Selenide (H2Se) Sensor: a Density Functional Investigation

Seyyed Milad Abrishamifar, Negar Heidari, Razieh Razavi, Milad Janghorban Lariche, Meysam Najafi
2018 Acta Chimica Slovenica  
The adsorption of H 2 Se molecule on AlN-NCS and AlP-NCS surfaces were investigated by using of DFT calculations. The potentials of Cl-functionalized AlN-NCS and AlP-NCS for H 2 Se adsorption were examined. All processes of H 2 Se-adsorption on considered nanocone sheets were exothermic reactions. The calculated |E ad | amount of complex H 2 Se with AlP-NCS was higher than AlN-NCS. The functionalization of considered nanocone sheets with Cl atom increase |E ad | amount of H 2 Se. Results reveal
more » ... that, obtained E ad amounts of considered nanocone sheets have linear relationships with corresponding orbital energy amounts. Finally, the novel nanocone sheets with higher efficiency to adsorption of H 2 Se can be proposed.
doi:10.17344/acsi.2017.3826 fatcat:idhet5er2vhl3e7ykxgphiiaou