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

Abstract

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 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.

Hydrogen Abstraction Reaction H2Se + OH → H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions

“…In fact, selenium is an environmentally and biologically essential element, and hydrogen selenide (H 2 Se) is found to be an important metabolite of Se compounds in living cells. , H 2 Se is known to display chemical markers different from those of hydrogen sulfide (H 2 S). Especially, H 2 Se plays a significant role related to the nanomaterials, such as in the synthesis of CdSe and CuSe nanocrystals, by directly reacting with metal ions. − A recent study reported that the adsorption of H 2 Se on the AlN and AlP nanocone sheets is favorable . H 2 Se can be also adsorbed on the ZnO, TiO 2 , and Zn 2 TiO 4 surfaces to facilitate its dehydrogenation. , The reactions of H 2 Se with laser-ablated actinide metal atoms produce H 2 AnSe (An = Th, U), which have the unusual highly polarized actinide–selenium triple bond (Andrews, Dixon, and coworkers) …”

“…12−15 A recent study reported that the adsorption of H 2 Se on the AlN and AlP nanocone sheets is favorable. 16 H 2 Se can be also adsorbed on the ZnO, TiO 2 , and Zn 2 TiO 4 surfaces to facilitate its dehydrogenation. 17,18 The reactions of H 2 Se with laser-ablated actinide metal atoms produce H 2 AnSe (An = Th, U), which have the unusual highly polarized actinide−selenium triple bond (Andrews, Dixon, and coworkers).…”