Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
Publication date: 28th August 2024
MoS2 edges are candidates as catalysts for CO hydrogenation to methanol. There is a general limitation on methanol synthesis: If the catalysts binds too strong to carbon, CO dissociates and methane is formed rather than methanol. The industrially used copper-based catalysts are limited by weak CO binding.
Vacancy-rich MoS2 has been shown to be an active catalyst for methanol synthesis.[1] Thus, our idea is to study modified MoS2 edges - different sulfur terminations, hydrogen coverage, doping, etc. - to find potential catalysts. Ideally, we are looking for a single-site catalyst, where CO dissociation is not possible, potentially reaching higher activiy than copper-based catalysts.
We have found that undoped MoS2 with varying sulfur terminations is unsuitable; on the S edge, hydrogen binds too weakly and on the Mo edge, the barriers, particularly H-CHO and H-CH2O, are too high. Introducing Ni doping on the sulfur edge (as doping of Ni, Cu, Co, and Fe favors reconstruction to the sulfur edge[2] ) increases hydrogen adsorption, but the barriers apart from H-CO are high. This applies to both high and low hydrogen coverage.
This work has been funded by Villum Fonden V-SUSTAIN II (grant no. 54345).
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