Application of pristine and Ni-decorated B12P12 nano-clusters as superior media for acetylene and ethylene adsorption: DFT calculations
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
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
Nickel-decorated B12P12 nanoclusters as a strong adsorbent for SO2 adsorption: Quantum chemical calculations
Sign Up to like & getrecommendations! Published in 2017 at "Canadian Journal of Physics"
DOI: 10.1139/cjp-2017-0119
Abstract: 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… read more here.
Keywords: b12p12 nanoclusters; decorated b12p12; so2 adsorption; so2 ... See more keywords