Experimental and Theoretical Study of the Reactions between Neutral Vanadium Oxide Clusters and Ethane, Ethylene, and Acetylene

• DOI: 10.1021/ja076007z
• Publication Date: 2008-01-17T10:00:52Z
• Authors: Feng Dong; Scott Heinbuch; Yan Xie; Jorge J. Rocca; Elliot R. Bernstein; Zhe-Chen Wang; Ke Deng; Sheng-Gui He
• Keywords: Vanadium Oxide; Acetylene

Reactions of neutral vanadium oxide clusters with small hydrocarbons, namely C2H6, C2H4, and C2H2, are investigated by experiment density functional theory (DFT) calculations. Single photon ionization through extreme ultraviolet (EUV, 46.9 nm, 26.5 eV) vacuum (VUV, 118 10.5 lasers is used to detect cluster distributions reaction products. The most stable VO2, V2O5, V3O7, V4O10, etc. tend associate C2H4 generating products VmOnC2H4. Oxygen-rich VO3(V2O5)n=0,1,2..., (e.g., VO3, V3O8, V5O13) react molecules cause a cleavage the CC bond produce (V2O5)nVO2CH2 clusters. For reactions (VmOn) C2H2 molecules, VmOnC2H2 assigned as major association reactions. Additionally, dehydration for VO3 + VO2C2 also identified. C2H6 quite toward Density calculations employed investigate V2O5 C2Hx. observed relative reactivity C2 hydrocarbons well interpreted using DFT calculated binding energies. pathways VO3+C2H4 VO3+C2H2 systems indicate that → VO2CH2 H2CO H2O thermodynamically favorable overall barrierless at room temperature, in good agreement experimental observations.