Potential-Energy Surface of Graphene on Transition-Metal Surfaces

2013 ◽  
Author(s):  
K. Toyoda ◽  
K. Nozawa ◽  
N. Matsukawa ◽  
S. Yoshii
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Metal Surfaces ◽  
Energy Surface ◽  
Transition Metal Surfaces

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

2016 ◽  
Vol 45 (13) ◽  
pp. 3621-3640 ◽  
Author(s):  
Bin Jiang ◽  
Minghui Yang ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Dissociative Chemisorption ◽  
Quantum Dynamical ◽  
Transition Metal Surfaces ◽  
Energy Surfaces

Recent advances in quantum dynamical characterization of polyatomic dissociative chemisorption on accurate global potential energy surfaces are critically reviewed.

Direct NO decomposition over stepped transition-metal surfaces

2007 ◽  
Vol 79 (11) ◽  
pp. 1895-1903 ◽  
Author(s):  
Hanne Falsig ◽  
Thomas Bligaard ◽  
Claus H. Christensen ◽  
Jens K. Nørskov
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Metal Surfaces ◽  
Decomposition Reaction ◽  
No Decomposition ◽  
Full Potential ◽  
Activation Barriers ◽  
Energy Diagram ◽  
Transition Metal Surfaces ◽  
Potential Energy Diagram

We establish the full potential energy diagram for the direct NO decomposition reaction over stepped transition-metal surfaces by combining a database of adsorption energies on stepped metal surfaces with known Brønsted-Evans-Polanyi (BEP) relations for the activation barriers of dissociation of diatomic molecules over stepped transition- and noble-metal surfaces. The potential energy diagram directly points to why Pd and Pt are the best direct NO decomposition catalysts among the 3d, 4d, and 5d metals. We analyze the NO decomposition reaction in terms of a Sabatier-Gibbs-type analysis, and we demonstrate that this type of analysis yields results that to within a surprisingly small margin of error are directly proportional to the measured direct NO decomposition over Ru, Rh, Pt, Pd, Ag, and Au. We suggest that Pd, which is a better catalyst than Pt under the employed reaction conditions, is a better catalyst only because it binds O slightly weaker compared to N than the other metals in the study.

An accurate, global, ab initio potential energy surface for the H + 3 molecule

2000 ◽  
Vol 98 (5) ◽  
pp. 261-273 ◽  
Author(s):  
Oleg L. Polyansky, Rita Prosmiti, Wim Kl
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface
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