Hydrotreating catalysts are typically molybdenum (or tungsten) sulfides promoted by nickel or cobalt.Recent studies have shown that transition metal phosphides are promising materials as new hydrotreating catalysts.Although extensive studies on the synthesis,characterization,and activity of transition metal phosphides have been reported (1-5),their stability in an H_2S reaction environment remains a concern for the industrial application in a commercial hydrotreating reactor.The present study investigates the stabilities of different transition metal phosphides with respect to the formation of sulfides in the presence of H_2S at hydrotreating conditions by means of density functional theory (DFT).
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