Correction: First-Principles Study of Mo Segregation in MoNi(111): Effects of Chemisorbed Atomic Oxygen. Materials 2016, 9, 5

Abstract

The authors wish to make the following corrections to this manuscript [1].[...]

First‐principles study of surface segregation in bimetallic Ni3M (M = Mo, Co, Fe) alloys with chemisorbed atomic oxygen

“…The first feature is that, consistent with results of other transition metals, the oxygen binding strength has the order of fcc > hcp > bridge > top, except for the Mo‐segregated and nonsegregated Ni 3 Mo(111) surfaces where the adsorption at the hcp site is stronger than at the fcc site. This phenomenon is in agreement with our previous calculations .…”

“…The observed shift in the nickel d‐band DOS center toward the lower‐energy region away from the Fermi level may result from a rehybridization of the Ni's d‐states caused by the overlap in the d‐states of the Ni atoms with the d‐states of the M atoms . From the previous studies , it is clear that the shift in the d‐band center of the surface atoms away from the Fermi level will be accompanied by a deactivation of the surface for oxygen adsorption. For Ni‐segregated surfaces we see from Table that the oxygen adsorption does become weakened, which is consistent with the d‐band shift of Ni atoms.…”

“…For instance, Song et al investigated the variations of surface morphology and chemical composition of Ni 65 Nb 35 alloy under an oxygen environment at different temperatures, and found that at the lower temperature range Nb segregates at the surface, while in the higher temperature range Ni segregates at the surface. Our recent theoretical calculations showed that Mo atom prefers to be embedded in the bulk for clean MoNi(111), while it segregates to the top‐most layer when the oxygen coverage is greater than 1/9 ML . Recent experiments have found that Mo atoms segregate to the NiMoCo electrode surfaces and induce an enrichment of the surface Mo composition .…”

“…However, the preparation of nickel‐based electrodes usually takes place in the reactive environment with various adsorbates , and in practical applications the alloy catalysts cannot avoid interacting with reactive adsorbates. A reactive environment may change the chemical composition and structure of an alloy surface and thus the electrocatalytic performance of a catalyst, if one alloy component interacts more strongly with a gas‐phase species than the others, resulting in adsorbate‐induced segregation . For instance, Song et al investigated the variations of surface morphology and chemical composition of Ni 65 Nb 35 alloy under an oxygen environment at different temperatures, and found that at the lower temperature range Nb segregates at the surface, while in the higher temperature range Ni segregates at the surface.…”

Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight

“…) is the total energy of the surface doped in the first or second layer. Previous works showed how the surface with a doped atom in the third layer correctly simulates the bulk environment and has a negligible effect on the segregation energy results [51,52]. This model may explain these surface segregation processes, and can be used to make predictions of alloy segregation.…”