Catalytic decomposition of acetylene on Fe(001)

Gun-Do Lee(1) , Seungwu Han(2) , Jaejun Yu(1,2) , and Jisoon Ihm(1)

 

(1) School of Physics, Seoul Nantional University, Korea
(2) Center for Strongly Correlated Materials Research, Seoul National University, Korea

The catalytic decomposition process in the initial stage of carbon nanotube (CNT) growth is investigated for the system of acetylene (C2H2) on the Fe(001) surface through first-principles electronic structure calculation. In its most stable configuration, the C-C bond of C2H2 is lying on the hollow site along the [110] direction of the Fe(001) surface. The formation of the CH fragments accompanied by C-C bond breaking is found to be an intermediate step toward the full dissociation of C2H2 molecules on Fe(001) and the whole process is exothermic.  

Reference
[1] Gun-Do Lee, Seungwu Han Jaejun Yu, and Jisoon Ihm, PRB v.66, p.081403(R) (2002)