Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping – Theoretical study

摘要: Abstract Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior oxides is seen at the nanoscale, qualifying these for number applications. In this study we used DFT calculations to investigate properties small hexagonal MgO nanotubes different length. We analyzed effect Li, B, C, N, F doping on nanotubes. find that all dopants favor edge positions when incorporated into Doping results in net magnetization whose value depends type impurity. Using CO molecule as probe, studied adsorption pristine doped Our show dopant sites are also centers significantly altered reactivity. While adsorb weakly, very strong (B-, C-, N-doped nanotubes) or neighboring atoms (F- Li-doped observed. suggest impurity engineering oxide can be promising strategy development novel with possible use selective adsorbents catalysts.