Using density functional theory we study the dissociation of N2, NO, and CO on transition metal surfaces. We discuss an efficient method to locate the minimum energy path and the transition state, and review recent calculations using this method to determine the transition state for dissociation of N2 on Ru(0001) and NO on Pd(111), Pd(211), and Rh(111) surfaces. We also show how steps and adsorbed alkali metal atoms can significantly decrease the dissociation barrier. Finally, trends in the properties of the transition state for N2, NO and CO dissociation on transition metals are discussed in some detail.
|Title of host publication||Transition State Modeling for Catalysis|
|Publisher||American Chemical Society|
|Publication date||8 Apr 1999|
|Publication status||Published - 8 Apr 1999|