Application of pristine and Ni-decorated B12P12 nano-clusters as superior media for acetylene and ethylene adsorption: DFT calculations
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DOI: 10.1016/j.comptc.2017.03.030
Abstract: Abstract In this study, density functional theory (DFT) method with B3LYP-D and MPW1PW91 functionals is carried out to explicate the adsorption properties of small unsaturated hydrocarbons (acetylene and ethylene molecules) on the surfaces of pristine… read more here.
Keywords: decorated b12p12; adsorption; ethylene adsorption; b12p12 nano ... See more keywords