First-principles study of methane dehydrogenation on a bimetallic Cu/N(111) surface

Authors

Wei An, University of Alabama
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
C. Heath Turner, University of AlabamaFollow

Date of this Version

2009

Comments

Published in THE JOURNAL OF CHEMICAL PHYSICS 131, 2009. Copyright © 2009 American Institute of Physics. Used by permission.

Abstract

We present density-functional theory calculations of the dehydrogenation of methane and CH_x (x = 1 – 3) on a Cu/Ni(111) surface, where Cu atoms are substituted on the Ni surface at a coverage of 1/4 monolayer.