Catalytic Performance of Pt3Ni Cluster toward Ethane Activation

Abstract The catalytic mechanisms of Pt3Ni cluster toward the conversion of ethane to ethylene and methane have been theoretically investigated at the BPW91/Lanl2tz, aug-cc-pvtz//BPW91/Lanl2tz, 6-311++G(d, p) level. Over Pt3Ni cluster, both deethylenation and demethanation of ethane are thermodynamically preferable. For the deethylenation of ethane, the crucial step is concerned with the release of ethylene at the exit. For the demethanation of ethane, the crucial step is associated with the C–H bond cleavage. The Ni-dopant on Pt-cluster is kinetically capable of hindering the formation of methane and advancing the formation of ethylene. Comparing with Pt4 cluster, the Ni-dopant on Pt-cluster is beneficial to advance the formation of ethylene and suppress the formation of methane, toward the ethane activation.