Abstract
The chapter highlights the efficiency of the phenomenological BOC-MP (bond-order conservation Morse-potential) model in calculating reaction energetics on metal surfaces. First, we summarize the model assumptions and analytic formalism to calculate heats of adsorbate chemisorption Q and activation barriers ΔE* for adsorbate dissociation, recombination, and disproportionation. Then, we demonstrate the remarkable accuracy of the model calculations of Q and ΔE* for a variety of diatomic and polyatomic admolecules. Finally, as illustrations of the BOC-MP applications to heterogeneous catalysis, we discuss hydrogenation of CO on Ni, Pd, and Cu and decomposition of HCOOH on transition metal surfaces. It appears that the BOC-MP modeling provides an effective means for exploring chemisorption phenomena and surface reactivity.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
