Theoretical study of adsorption and dehydrogenation of C2H4 on Cu(410)

Abstract

Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with firstprinciples calculations and micro-kinetics analysis. Ethylene dehydrogenation is found to start from the most stable π-bonded state instead of the previously proposed di-σ-bonded state. Our vibrational frequencies calculations verify the π-bonded adsorption at step sites at low coverage and low surface temperature and di-σ-bonded ethylene on C−C dimer (C 2 H 4-CC) is proposed to be the species contributing to the vibrational peaks experimentally observed at high coverage at 193 K. The presence of C 2 H 4-CC indicates that the dehydrogenation of ethylene on Cu(410) can proceed at temperature as low as 193 K.

Highly robust, novel aluminum counter cation-based monophosphate tungsten bronze electro-catalysts for oxygen evolution in acidic solution

“…These atoms are ready to bond to more potential neighbors if the crystal continues to grow and this leads to a higher surface free energy than in the low-index facets, showing high catalytic activity. 35,36 The crystallite sizes of AlO7 were determined to be larger (9.89 nm) than those of AlN7 (7.45 nm), supporting the SEM observations (ESI † ).…”

Theoretical Insights into the Thermodynamics and Kinetics of Graphene Growth on Copper Surfaces

“…After the initial dissociative adsorption of CH 4 , subsequent dehydrogenation steps are also energetically unfavorable and kinetically slow on Cu surfaces (Figure c). , A natural consequence of this picture is that the feeding species of graphene growth may be some hydrocarbon species (such as CH) rather than atomic carbon, which will be discussed in the next section.…”

Growth, coalescence, and etching of two-dimensional overlayers on metals modulated by near-surface Ar nanobubbles

“…In contrast to Ru(0001) -NSA surfaces, the coupling strength of Ru(0001) -CLE and Pt(111) surfaces is not sufficiently weak to achieve a long immigration lifetime of growth species. Therefore, the enrichment zone cannot be developed and no growth acceleration is observed [9,15,38,49]. On the other hand, surfaces with a low hydrocarbon-dissociation activity, such as the Cu surface adopting a weak out-of-plane coupling strength, result in a shortage of growth species near graphene domain boundaries from a surface-diffusion-limited process [7,50,51].…”

“…Generally, etching of 2D overlayers is an efficient manner for analyzing their evolution mechanism. In particular, etching in the quasi-thermodynamic equilibrium condition assists in attaining the Wulff structure of 2D overlayers [49,[57][58][59]. Under real reaction conditions, the evolution behavior of graphene is disturbed by nonideal factors such as defects and surface step restriction, resulting in distortions on the domain morphology that leads to a structure different from the Wulff structure [35,36].…”