Adsorption and thermal decomposition of 2-octylthieno[3,4-b]thiophene on Au(1 1 1)

Ab Initio Microkinetics of H2S Interactions with Clean and Sulfided Au(110) at Low Temperature: A Strong Assistance in Partial Dissociation from Single Sulfur Atoms

“…Seeing H 2 S as the simplest “thiol” makes it a good model adsorbate to explore the formation of alkanethiol monolayers (MLs) on gold by self-assembly. − Both on thermodynamical and kinetic grounds, the considerable ease with which the interaction of H 2 S with its surfaces generates stable metal sulfides − enables these systems to attract much attention in various fields of science, in particular, the catalyst poisoning by sulfur compounds, , hydrodesulfurization of hydrocarbon, , and gas sensors. , Such a fast kinetics imposes a difficulty in finding out the detailed process of H 2 S decomposition even at low temperatures. , Furthermore, there are several other aspects that add to the complexity of the entire surface reaction network, such as the structure sensitivity ,,− and coadsorption with other chemical species, ,− especially atomic sulfur. ,, The activation barriers for the first and second H–S bond breaking on the hexagonal (111) facet of Au are smaller than the corresponding barriers on the square (100) one, ,, while the onset temperature of the SH disproportionation reaction decreases remarkably in a sequence of Au(111) (520 K) > Au(100) (400 K) > rectangular Au(110) (320 K). , Hence, the actual mechanism of single dehydrogenation steps of H 2 S on these metal surfaces remains not fully comprehended, along with the stability and reactivity of the intermediates involved. In contrast to the close-packed Au(111) ,,,, and Au(100) surfaces, ,,,, the open Au(110) plane ,, is relatively less explored until now.…”