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In this study, we have investigated the size effects of palladium (Pd) doped singlevacancy defective graphene (SDG) surface to the adsorption of AsH 3 and its dehydrogenated products on Pd using density functional theory calculations. Here, Pd cluster binding study revealed that Pd 6 nanocluster bound strongest to the SDG surface, while adsorption of AsH x (x = 0-3) on the most stable Pd n doped SDG showed that dehydrogenated arsine compounds adsorbed onto the surface stronger than the pristine AsH 3 molecule. Charge analysis revealed that considerable amount of charge migration from Pd to dehydrogenated arsine molecules after adsorption may constitute strong adsorption for dehydrogenated arsine. In addition, study of thermodynamic pathways of AsH 3 dehydrogenation on Pd n doped SDG adsorbents indicated that Pd cluster doping on SDG adsorbent tends to be thermodynamically favorable for AsH 3 decomposition than the single-Pd atom doped SDG. Hence, our study has indicated that Pd 6 clusters doped SDG is more advantageous as adsorbent material for AsH 3 removal.

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The Hydrogen Sulfide (H2S) leads to corrosion in transport lines and poisoning of many catalysts. Meanwhile, the H2S as inexhaustible potential source of hydrogen is very valuable chemical reagent and...