MoS2 hydrodesulfurization catalyst

A recent Nature Communication paper characterizes a model MoS2 hydrodesulfurization catalyst compound under operating conditions -high temperature and high pressure- for a model organosulfur compound by combining STM with DFT calculations.

The combined experimental and computational study confirmed that the active catalyst edges become sulfur and hydrogen rich under operating desulfurization conditions. The calculated phase diagram as a function of H2/H2S pressure remarkably uncovers a preference for low-symmetry structures.

An extensive study of the reaction pathways for desulfurization on Au(111)-supported MoS2 suggests that the catalytic cycle starts with irreversible S extraction on the edge site, while reversible H2 adsorption and H2S desorption close the cycle.

According to Albemarle researcher Jaap Louwen the synergy between DFT calculations and experiments were essential to uncover the desulfurization catalyst structure and mechanism under industrially relevant conditions. The BAND option to work with partial Hessians for 2D systems tremendously helped him to establish all the possible reaction pathways for the complex catalytic cycle under different conditions.

These fundamental insights into the catalytic reactions under operating desulfurization conditions will help to further improve this important process to produce clean hydrocarbon fuel from crude oil.

Local density of state (LDOS) image of sulfur-rich MoS2 edge

Do you want try for yourself? Request a free 30-day evaluation for the whole Amsterdam Modeling Suite.

Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality?
Subscribe to our newsletter!

You have already subscribed. Thank you! If you don't receive our newsletters, send us an email.

R. Mom, J.N. Louwen, J.W.M. Frenken, and I.M.N. Groot, In situ observations of an active MoS2 model hydrodesulfurization catalyst, Nature Communications 10, 2546 (2019)

Key concepts