Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe + Attached to Water Ice Clusters: Quantum Chemistry Calculation Study.

Benzene is the simplest building block of polycyclic aromatic hydrocarbons and has previously been found in the interstellar medium. Several barrierless reaction mechanisms for interstellar benzene formation that may operate under low-temperature and low-pressure conditions in the gas phase have been proposed. In this work, we studied different mechanisms for interstellar benzene formation based on acetylene cyclotrimerization catalyzed by Fe + bound to solid water clusters through quantum chemistry calculations. We found that benzene is formed via a single-step process with one transition state from the three acetylene molecules on the Fe + (H 2 O) n ( n = 1, 8, 10, 12 and 18) cluster surface. Moreover, the obtained mechanisms differed from those of single-atom catalysis, in which benzene is sequentially formed via multiple steps.