Hydrogen adsorption on SIC nanotube under transverse electric field (Q480206)

A reversible pathway for enhancing the hydrogen storage utilizing electric fields was reported in an early paper. As it is understood from that study, polarizability and resistance to collapse under the external electric field are two important criteria for choosing a material as the adsorbent substrate. A type of SiCNT in which the Si and C atoms have alternating positions was synthesized in 2001. In this type, electronegativity difference between the two atoms of a bond causes the creation of point charges which makes the surface of these nanotubes electrically sensitive to other molecules. In addition, the partially ionic Si-C bonds which are repeated regularly lead to excellent stability and consequently increase the resistance of the nanotube to decomposition in the presence of external forces. Considering the above-mentioned points, the SiCNT is an acceptable choice on which a transverse electric field \(F\) (perpendicular to the nanotube axis) can be applied to enhance the hydrogen adsorption. However, due to its cylindrical shape, the H-H bonds make different angles with the vector of \(F\) on different adsorption sites and thus this pivotal question could be raised: can an \(F\) enhance the hydrogen adsorption all around the outer surface of SiCNT? Here, the authors intend to answer this question by applying the electric fields in two main directions (x, y) on an armchair (5, 5) SiCNT on which a hydrogen molecule is adsorbed.