A First Principles Mechanistic Study of Higher Alcohol Synthesis from Syngas on a Stepped Rhodium Surface
Ryan Lacdao Arevalo,
Hiroshi Nakanishi
Abstract:The mechanism of higher alcohol synthesis (HAS) from syngas on a stepped Rhodium surface was explored using first principles calculations based on density functional theory. Results showed that the activation of CO proceeds most energetically feasible via a sequential hydrogenation towards CH2OH, followed by the C–OH bond cleavage yielding CHx species. Because the initial CO hydrogenation step is highly activated, the cascade of elementary steps toward methane formation is highly favored. The formation of C2 o… Show more
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