2023
DOI: 10.1021/acs.jpcc.3c00313
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Dynamics of Dissociative Chemisorption of NH3 on Fe(111) on a Twelve-Dimensional Potential Energy Surface

Abstract: We constructed a new, accurate twelve-dimensional potential energy surface (PES) for ammonia dissociative chemisorption (DC) on a rigid Fe(111) surface using the fundamental invariant-neural network fitting to a large number of density functional theory data points. The DC dynamics simulations were carried out by the quasi-classical trajectory (QCT) approach. At very low collision energies, the molecules experienced a large number of rebounds due to the deep pre-transition-state adsorption well and finally dec… Show more

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Cited by 3 publications
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“…It is widely acknowledged that catalyst reactivity is primarily governed by the lowest activation barrier. However, in certain cases, DC processes may deviate from the minimum reaction path (MEP), indicating that knowledge of the static barrier height alone is insufficient for predicting reactivity. This observation is particularly relevant for systems involving dissociative chemisorption of large mass molecules, , such as N 2 , HCl, H 2 O, and NH 3 , indicating that reactivity is primarily determined by the topography of the full-dimensional potential energy surface (PES), rather than solely relying on the static reaction barrier height. Thus, rigorous dynamical calculations based on reliable full-dimensional potential energy surfaces (PESs) are indispensable.…”
mentioning
confidence: 99%
“…It is widely acknowledged that catalyst reactivity is primarily governed by the lowest activation barrier. However, in certain cases, DC processes may deviate from the minimum reaction path (MEP), indicating that knowledge of the static barrier height alone is insufficient for predicting reactivity. This observation is particularly relevant for systems involving dissociative chemisorption of large mass molecules, , such as N 2 , HCl, H 2 O, and NH 3 , indicating that reactivity is primarily determined by the topography of the full-dimensional potential energy surface (PES), rather than solely relying on the static reaction barrier height. Thus, rigorous dynamical calculations based on reliable full-dimensional potential energy surfaces (PESs) are indispensable.…”
mentioning
confidence: 99%