Ni adsorption on Al12P12 nano-cage: A DFT study

• There are four adsorption sites (P1, P2, P3, and P4) on Al12P12 nano-cage for Ni adsorption.
• Direction of charge transfer for P1, P2, and P3 are from the Ni to Al12P12 while reverse direction is found for P4.
• The order of Ni adsorption on Al12P12 is: P4> P3> P1 >P2.
• Dissociation of some AlP bonds of the Al12P12 and formation of new AlNi and PNi bonds upon adsorption of Ni.

Density functional theory (DFT) calculations have been performed to evaluate the geometries and electronic properties of nickel decorated aluminum phosphide (AlP) nano-cages. At the lowest coverage of our system (one Ni per one Al12P12), four adsorption sites (P1P4) of Ni on AlP nano-cage are studied. Band structures, binding energies, total density of states, natural bond orbital (NBO) charges, and electron density differences of Ni-adsorbed Al12P12 nano-cages are studied for each adsorption site. We found that three orientations (P1, P2, and P3) show electron transfer from the Ni to Al12P12 whereas one orientation (P4) has reverse direction of electron transfer. The adsorption energies of Ni on AlP nano-cage are −136.7, −108.5, −102.7, and −99.4 kcal mol−1 for P4, P3, P1 and P2, respectively. Formation of new AlNi and PNi bonds is observed concomitant with the dissociation of some AlP bonds of the nano-cage.

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