|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Pan American Materials Congress: Materials for Oil and Gas Industry
||Adsorption of Organosulfur Compounds on Doped Boron Nitride Nanostructures
||Francisco Villanueva, Jose Luis Rivera, Pedro Navarro Santos
|On-Site Speaker (Planned)
Dibenzothiophene (DBT) and its derivates are the main source of sulfur in oil. Commonly used hydrodesulfurization (HDS) processes eliminate most of those compounds through decomposition reactions. Alkyl derivates of DBT have proven to be hard to eliminate with the traditional processes. Adsorption of DBT and its derivates in boron nitride nanostructure doped with carbon atoms is proposed as an alternative/complementary process to HDS. The adsorption sites are the carbon atoms, which act as an attractive site for the free electron on the sulfur atom of the DBT derivates. The interaction between the DBTs and the nanostructures are studied through Density Function Theory calculations using the generalized gradient approximation GGA implemented in the VASP software. We report the complexation energies, conformations and separation between the sulfur atom and the carbon atoms in the nanostructure, and also studied the band gap change after complexation.
||Planned: Stand-alone book in which only your symposium’s papers would appear (indicate title in comments section below)