Abstract
Reaction mechanisms of the H(or D) → D(or H) + Pt(111) interaction system have been proposed by using quasiclassical molecular dynamics simulations. First, the adsorbate atoms are dispersed randomly over the surface’s adsorption sites to form 0.18 ML, 0.25 ML, and 0.50 ML of coverages. Since the surface is considered to be resilient, thanks to imitating the multi-layer slab by using a function of many-body embedded-atom potential energy, the slab atoms can move because of the implemented external forces. Thus, energy transfer from the incident atom to surface atoms and adsorbates has been considered a real collision system. Moreover, the London–Eyring–Polanyi–Sato function is modified to model interaction between the adsorbates and slab atoms. In addition to desorption of HD and H2(or D2) after the collision of the incoming H(or D) atom with the surface, subsurface penetration, sticking on the surface, and inelastic reflection of the incident atom have been investigated in detail as the reaction mechanisms on the surface. In addition, isotopic effects on reaction mechanisms have been analyzed in depth and shown. Also, hot-atom and Eley–Rideal mechanisms have been examined and explained. The hot-atom mechanism is responsible for the formation of H2/D2 products. Furthermore, the sticking rate on the surface is lower than the rate of subsurface penetration.
Highlights
Research on Pt surfaces, transition metal surfaces, reacting with hydrogen atoms has been attracting interest for many years since determining the role of an H atom on these surfaces is very important to figure out perfectly the dynamics of diverse reactions progressing on these surfaces, such as adsorption, absorption, and abstraction reactions, and technologically important processes, such as catalysis, corrosion control, catalytic hydrogenation reactions, and H atom storage for fuel cells.1–12The interaction of gaseous atomic H with the Pt(111) surface covered with H (D) atoms has been examined to analyze the reactions of an atom with an adsorbate
The results suggest that the hot atom type mechanism plays a vital role in the formation of HD and D2 products
The gaseous H atom called the incident atom that strikes the surface travels over the surface by distributing its kinetic energy to surface atoms and D atoms through collisions
Summary
Research on Pt surfaces, transition metal surfaces, reacting with hydrogen atoms has been attracting interest for many years since determining the role of an H atom on these surfaces is very important to figure out perfectly the dynamics of diverse reactions progressing on these surfaces, such as adsorption, absorption, and abstraction reactions, and technologically important processes, such as catalysis, corrosion control, catalytic hydrogenation reactions, and H atom storage for fuel cells.. The incident atom may travel losing its energy over the surface to become a hot atom after the first collision It is responsible for some reaction mechanisms, such as penetrating the subsurface, sticking on the surface, and forming an HD molecule. Wehner and Küppers studied experimentally abstraction of H adsorbed on Pt(111) surfaces at 85 K with gaseous D atoms and analyzed isotopic and flux effects on this reaction.. Wehner and Küppers studied experimentally abstraction of H adsorbed on Pt(111) surfaces at 85 K with gaseous D atoms and analyzed isotopic and flux effects on this reaction.2 They found the same reaction kinetic behaviors despite observing the isotopic effect on HD products..
Sign-in/Register to view highlights & summary 
Published Version (
Free)
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