Abstract
Benzene adsorption on a WS2(100) surface was studied by ab initio periodic DFT computations. Benzene adsorption is facile on the bridge site of the bare W edge via η2 or η3 coordination. Taking into account the stable configuration at the W edge under typical hydrotreating reaction conditions (623 K, H2S/H2 = 0.01), benzene adsorption is found to be difficult, even when defective bridge sites are created.
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