Understanding hydrodesulfurization at the atomic level: a computational science approach applied to catalysis

NEGREIROS, FABIO RIBEIRO; MARCELO MARISCAL

São Paulo

Encuentro; Condensed Matter Theory in the Metropolis; 2018

ICTP-SAIFR

Environmentalscience is nowadays in thespotlight of many researchers due to the necessityto understand and findsolutions to the anthropogenicimpact on Earth. Oneof the major air pollutants today is sulfur dioxide (SO2), that has adirect effect on the atmosphere and human health. SO2 emissionsresult from burning fuels with high sulfur content, which is the caseof most petroleum products. In order to reduce these emissions, therehas been in the last decades an increasing international effort toregulate and limit the amount of sulfur present in fossil fuels andnatural gases. The chemical process of removing sulfur from thesematerials is called hydrodesulfurization, that requires catalysts tospeed up the reaction. In particular, a relevant catalyst used by thepetroleum industry is MoS2. For the distilleries, its use is almostirreplaceable due to its low cost and efficiency. MoS2 has been thetopic of many studies, specially in the last 5 years, and itsstructure has been already characterized by many different methods.Its role as a catalyst for hydrodesulfurization, however, is not wellunderstood yet, and a lot of research has been performed in thismatter.Thiswork focus on the study of the hydrodesulfurization reaction by theMoS2 catalyst. Several simulation techniques are used to determinethe relevant reaction steps and energies, providing an atomic-leveldescription of the whole process, determining why MoS2 is such a goodcatalyst for this reaction.p { margin-bottom: 0.1in; line-height: 120%; }