First-principles calculation of activity and selectivity of the partial oxidation of ethylene glycol on Fe(0 0 1), Co(0 0 0 1), and Ni(1 1 1)

Influence of different microstructures of cobalt on the catalytic activity for amination of ethylene glycol: comparison of HCP cobalt and FCC cobalt

“…The EG molecule contains two hydroxyl functional groups, and its bidentate nature makes it more difficult for α-H to be in contact with the metal surface, causing the cleavage of the O–H bond to be easier than that of the C–H bond. 52 These results are in agreement with the work by Ozawa, 32 where they studied the scission of C–H and O–H bonds in EG on Co (0001) by DFT calculations and this scission process for the O–H bond is both thermodynamically and kinetically more favorable than C–H bond breaking. In addition, the energy barrier for the cleavage of the O–H bond on the (111) facet representing fcc-Co is the lowest compared with those on the other three facets representing hcp-Co, indicating that fcc-Co is more advantageous for the catalytic dehydrogenation of EG.…”

“…30 PBE functionals have been reported to be successfully used to calculate the activity difference of different crystal facets between fcc-Co and hcp-Co. 20,31 In addition, many first-principles calculations have used PBE to investigate chemical reactions on crystal facets of transition metals and the results were in good agreement with experimental values. [32][33][34][35] Projected augmented wave (PAW) potentials 36,37 were chosen to describe the ionic cores. The cutoff of the plane wave basis set was 400 eV.…”

Adsorption enhancement of a fatty acid on iron surface with Σ3(1 1 1) grain boundary

“…[6,7,8]. Due to the advances in recent hardware and computational programs, it became possible to model a molecule interactions with iron surface [9,10,11], which is a step towards the understanding of interactions between an iron surface and a lubricant.…”

Electrocatalytic upcycling of plastic waste

“…Specifically, for the main reaction of electrochemical oxidation of low MW organic compounds, methods such as designing metal alloy catalysts to modulate intermediate adsorption energy and halt the reaction at glycolate without breaking C–C bonds, or to accelerate C–C bond cleavage and formate release, thereby inhibiting the complete oxidation pathway to CO 2 , have been proposed. 66–72…”

“…Ozawa et al investigated the first-principles calculation of catalytic activity and selectivity of the EGOR on Fe(001), Co(0001), and Ni(111) model surfaces. 69 The calcu- lation results showed that the order of activation energy for O-H bond dissociation forming HOCH 2 CHO was Co > Ni > Fe, whereas the order of activation energy for C-C bond cleavage resulting in CO 2 generation was Fe > Co > Ni. Therefore, Fe is expected to be a suitable candidate for partial oxidation of EG with less CO 2 generation.…”