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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 revealdoi:10.17344/acsi.2017.3826 fatcat:idhet5er2vhl3e7ykxgphiiaou