A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5-) on Ni (111)

ESTEFANÍA GERMÁN; IGNACIO LÓPEZ CORRAL; ALFREDO JUAN; GRACIELA BRIZUELA

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Elsevier

Lugar: Amsterdam; Año: 2009 vol. 314 p. 28 - 34

1381-1169

The cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5-) on Ni(111) is studied using density functional calculations (DFT). The Ni (111) surface was modeled through a unit cell of 64-atoms, while the preferred site and adsorption geometry corresponding to reactive and products was taken from previous works. We analyzed two possible mechanisms of reaction: a simultaneous dehydrogenation reaction, removing three hydrogen atoms at the same time, and a sequential dehydrogenation reaction, removing one hydrogen at a time. The geometry for each intermediate was also optimized. Results show that the simultaneous mechanism is favored over the sequential one. A bonding mechanism dominated by electron donation from H 1s orbital of cyclic intermediaries and c-C5H5- into the metal orbitals is also found.