Nickel-decorated B₁₂P₁₂ nanoclusters as a strong adsorbent for SO₂ adsorption: quantum chemical calculations

In this study, we have researched the interaction of SO₂ molecule onto boron phosphide (B₁₂P₁₂) and Ni-decorated B₁₂P₁₂ nanoclusters using density functional theory (DFT). While SO₂ has weak physisorption on the surface of pristine B₁₂P₁₂ (-7.4 kJ/mol), high chemisorption is found in the case of Ni-decorated B₁₂P₁₂ depending on the location of the Ni-decorated atom (-140.9, -167.7, and -166.5 kJ/mol). We found three major sites for appropriate decoration of Ni on the surface of a nanocluster, so we tried to find the maximum SO₂ adsorption of this modified surface by taking into account the calculations of adsorption energy, bond distance, dipole moment study, charge analysis, frontier orbital analysis, and density of states of all relaxed systems. Our observations reveal that Ni-decorated B₁₂P₁₂ are highly sensitive for SO₂ molecules, which is beneficial for design of sensitive sensor. (author)