Ab initio mechanistic and thermochemical study of the adsorption of phenanthrene over a hydrocracking catalyst 1 C.M. Celis-Cornejo 1 , M.M. Garnica-Mantilla 1,2 , P. Balbuena 2 , V.G. Baldovino-Medrano 1, , G.E. Ramírez-Caballero 1 * 1 Centro de Investigaciones en Catálisis (@CICAT), Universidad Industrial de Santander, Parque Tecnológico Guatiguará (PTG), km. 2 vía El Refugio, Piedecuesta (Santander), 681011, Colombia, V.G.B.M. orcid.org/0000‐ 0003‐3227‐0251 Twitter: @vigabalme 2 Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843, United States *Contact information. E‐mail: [email protected]Twitter: @vigabalme Email:[email protected]Twitter:@CelisCornejoC
5
Embed
Ab initio mechanistic and thermochemical study of …projet.ifpen.fr/Projet/upload/docs/application/pdf/2017...Ab initio mechanistic and thermochemical study of the adsorption of phenanthrene
This document is posted to help you gain knowledge. Please leave a comment to let me know what you think about it! Share it to your friends and learn new things together.
Transcript
Ab initio mechanistic and thermochemical study ofthe adsorption of phenanthrene over a
hydrocracking catalyst
1
C.M. Celis-Cornejo1, M.M. Garnica-Mantilla1,2, P. Balbuena2, V.G. Baldovino-Medrano1, , G.E.
Ramírez-Caballero1*
1Centro de Investigaciones en Catálisis (@CICAT), Universidad Industrialde Santander, Parque Tecnológico Guatiguará (PTG), km. 2 vía El Refugio,Piedecuesta (Santander), 681011, Colombia, V.G.B.M. orcid.org/0000‐0003‐3227‐0251 Twitter: @vigabalme2Department of Chemical Engineering, Texas A&M University, CollegeStation, Texas 77843, United States*Contact information. E‐mail: [email protected] Twitter: @vigabalme
ObjectiveTo study the kinetics and thermodynamics for the catalyticcracking reaction of the phenanthrene, for betterunderstanding the way this nitrogenated molecules inhibitthe hydrocracking.
HDT
VGO
HDT-VGO
Gases (NH3, H2S)
HYDROCRACKING Nitrogen content:< 20 ppm of total N2
N
H
Non-basic nitrogenmolecules
N
Basic nitrogenmolecules
3 3
(a) (b)
∆
MethodologyAdsorption study
Software VASP + Bader
Method PBE
Energy cut off 600 eV
VdW Forces Yes
Kpoints Gamma
Mechanistic study
Software Gaussian
Method b3lyp/6-311G(d,p)
Fragment UnconstrainedMordenite Zeolite: Bulk, Cluster.