A DFT study of hydrogen adsorption on Pt modified carbon nanocone structures: Effects of modification and inclination of angles

Abstract

The adsorption of hydrogen molecule on Pt modified carbon nanocone (CNC) structures was investigated by density functional method. Pt atom was modified by both doping and decorating on the structures with 180 & DEG;, 240 & DEG; and 300 & DEG; inclination angles of the CNC. The interactions of the hydrogen molecule on the ring and top sites of these modified structures were explored. Effect of doping and decorating of Pt atom on CNC structures has been also investigated. The adsorption enthalpy and Gibbs free energy values of the structure formed by doping the Pt atom at the ring are-118.4 and-85.3 kJ/mol, respectively. With the increase of the angle of inclination, the hydrogen interaction decreased at the ring and increased at the top. According to the results of this study, it is predicted that CNCs modified with Pt atom can be a promising hydrogen storage material under ambient conditions.& COPY; 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.