Ab InitioMolecular Dynamics Simulation of Ethylene Reaction on Nickel (111) Surface

Abstract

We performed ab initio molecular dynamics (MD) simulations of ethylene molecules on the nickel (111) surface to understand the initial stage of graphene growth via a chemical vapor deposition process. Several hydrogen atoms are dissociated from ethylene molecules during the MD simulations in three different reaction mechanisms. It is seen that the ethylene molecules are easily chemisorbed on the nickel surface. This chemisorption contributes significantly to the dissociation reactions of ethylene molecules on the nickel (111) surface. Furthermore, it is found from additional MD simulations that carbon atoms diffuse more easily into the nickel subsurface than carbon dimers.

Dissociation dynamics of ethylene molecules on a Ni cluster usingab initiomolecular dynamics simulations

“…It should be noted that our previous study [42] has shown the adsorption energy of an ethylene molecule on the Ni(111) surface is calculated as 0.76 eV, which is only about half of the energy obtained in this study. This means that the reactivity of the Ni cluster is much higher than that of the Ni(111) surface.…”

Ab initio molecular dynamics simulation of ethanol decomposition on platinum cluster at initial stage of carbon nanotube growth

“…The simulation methodology basically follows our previous studies [29][30][31][32][33][34]. The projector augmented wave (PAW) method [38,39] is employed for the calculation of the electronic states, which is an all-electron electronic structure calculation method within the frozen-core approximation.…”

“…On the other hand, we have closely discussed the dissociation of carbon source molecules on various catalytic metals based on the ab initio MD simulation [29][30][31][32][33], which takes into account both the chemical reaction with the accuracy of the ab initio calculation and the dynamics of atoms simultaneously, in order to discuss the initial stage of the CNT growth. Up to now, we have revealed the bond dissociation mechanism of ethane [29] and ethylene [30] on a nickel (1 1 1) surface, that of ethanol [31,32] and ethylene [33] on a nickel cluster, and that of methane and derivative fragment molecules on a copper (1 1 1) surface [34].…”

“…Up to now, we have revealed the bond dissociation mechanism of ethane [29] and ethylene [30] on a nickel (1 1 1) surface, that of ethanol [31,32] and ethylene [33] on a nickel cluster, and that of methane and derivative fragment molecules on a copper (1 1 1) surface [34]. One of the advantages of the ab initio MD simulation compared to the classical one is the extensibility of elements applicable in the simulation.…”

Cluster modeling and coordination structures of Cu+ ions in Al-incorporated Cu-MEL catalysts – a density functional theory study

“…It has to be mentioned, however, that the exchange reactions and the catalysis events over the formed active sites are all of a transient nature where the reactants interact and their properties change continually upon approaching the active site. These aspects are normally studied using molecular dynamics simulations at the first-principles level [75][76][77][78][79]. For the comparisons made herein, it will be assumed that the distribution of the Cu + ions at the exchange locations and the following Table 1.…”