Dissociative chemisorption of H2 on Ni surfaces: Incident kinetic energy dependence and the characteristics of the potential energy surface

1987 ◽  
Vol 5 (4) ◽  
pp. 485-487 ◽  
Author(s):  
Chyuan‐Yih Lee ◽  
Andrew E. DePristo
Author(s):  
C. Jouvet ◽  
D. Solgadi

In a chemical reaction, the shape of the potential energy surface (PES) dictates the reaction rate and energy disposal in the products. Not only does the dynamics depend crucially upon the features of the surface, but, ultimately one seeks to influence the course of the reaction by preparing selectively certain regions of the surface. For harpooning reactions, the propensity rules for energy disposal in the products (influence of the entrance kinetic energy, effect of the early or late barrier) have been established by Polanyi (1972) and have been used later as guidelines. Here, the surface may easily be modeled in simple terms using long-range electrostatic interaction in the entrance valley. There was, then, need of an experimental method which allows the possibility of observing directly the characteristic regions of this potential energy surface, but also to investigate precisely the surface in other types of reaction. The study of the reactivity of van der Waals complexes is intended to fulfil this purpose. In classical experiments, the surface is obtained by inversion of the experimental data which are differential cross sections and internal energy distribution of the products. This procedure is difficult and not unambiguous. The first step is to determine the correlation between the entrance channel's parameters (kinetic energy, internal energy, angular momentum) and the final states of the products (kinetic energy, internal energy, angular distribution). This requires a precise control of the entrance channel. Therefore, the goal of many experiments is to reduce the initial states to a small subset, and to measure the energy disposal in the products with the greatest accuracy. This was first achieved by controlling the kinetic energy of the reactants in crossed beam experiments. Later, a certain control of the collision geometry was obtained by orienting the molecules or the atomic orbitals in crossed beam experiments or by using prealigned systems in a van der Waals complex: this subject is discussed in Buelow et al. (1986).


2018 ◽  
Vol 169 ◽  
pp. 00006 ◽  
Author(s):  
Patrick Jaffke ◽  
Peter Möller ◽  
Ionel Stetcu ◽  
Patrick Talou ◽  
Christelle Schmitt

We implement fission fragment yields, calculated using Brownian shape-motion on a macroscopic-microscopic potential energy surface in six dimensions, into the Hauser-Feshbach statistical decay code CGMF. This combination allows us to test the impact of utilizing theoretically-calculated fission fragment yields on the subsequent prompt neutron and γ-ray emission. We draw connections between the fragment yields and the total kinetic energy TKE of the fission fragments and demonstrate that the use of calculated yields can introduce a difference in the 〈TKE〉 and, thus, the prompt neutron multiplicity v, as compared with experimental fragment yields. We deduce the uncertainty on the 〈TKE〉 and v from this procedure and identify possible applications.


2014 ◽  
Vol 16 (45) ◽  
pp. 24704-24715 ◽  
Author(s):  
Bin Jiang ◽  
Hua Guo

Quantum dynamics on a permutation invariant potential energy surface for H2 dissociation on Ag(111) yield satisfactory agreement with experiment.


2017 ◽  
Vol 19 (45) ◽  
pp. 30540-30550 ◽  
Author(s):  
Xueyao Zhou ◽  
Francesco Nattino ◽  
Yaolong Zhang ◽  
Jun Chen ◽  
Geert-Jan Kroes ◽  
...  

A new chemically accurate potential energy surface for the dissociative chemisorption of methane on the rigid Ni(111) surface.


2016 ◽  
Vol 18 (12) ◽  
pp. 8537-8544 ◽  
Author(s):  
Tianhui Liu ◽  
Zhaojun Zhang ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang

The mode-specific dynamics for the dissociative chemisorption of H2O on Cu(111) is first investigated by seven-dimensional quantum dynamics calculations, based on an accurately fitted potential energy surface (PES) recently developed by neural network fitting to DFT energy points.


Sign in / Sign up

Export Citation Format

Share Document