Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(111) surface

Simonetti, S.; Brizuela, G.; Juan, Alfredo

doi:10.1016/j.apsusc.2010.04.035

Cited by 6 publications

(3 citation statements)

References 36 publications

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“…Previous studies have suggested that the supported FeNi and CuNi bimetallic catalysts with an approximate ratio of Ni/M (M = Fe, Cu) to one have beneficial effects on increasing carbon deposition resistance, which can improve the catalytic performance in the reforming of CH 4 with CO 2 . , Meanwhile, experimental and theoretical work demonstrated that FeNi alloy retains an FCC structure when Fe content is no more than 60%. , According to XRD characterization, the formation of chemically ordered FCC FeNi alloy has been observed . On the other hand, Hua et al and Lee et al suggested that CuNi alloy is formed after H 2 reduction.…”

Section: Computational Detailsmentioning

confidence: 99%

“…57,58 According to XRD characterization, the formation of chemically ordered FCC FeNi alloy has been observed. 45 On the other hand, Hua et al 40 and Lee et al 47 suggested that CuNi alloy is formed after H 2 reduction. Therefore, two bulk models with similar molar ratio (M:Ni = 1:1) are constructed by replacing two Ni atoms in the 4Ni atom conventional cell with two M (M = Ni, Fe) atoms.…”

Section: Computational Detailsmentioning

confidence: 99%

“…On the other hand, the arrangement of active component and the surface morphology of CuNi and FeNi alloys are obviously affected by the reacting atmosphere and temperature. Cu and Fe tend to form the homogeneous structures with Ni in CuNi and FeNi alloys. ,− However, under the certain condition, Cu or Fe is inclined to segregate on the surface of CuNi and FeNi alloys as a function of temperature and working circumstances. ,− Wang et al experimentally observed that Fe tends to enrich on the surface of FeNi alloy, and the segregated surface of FeNi(111) with Fe surface enrichment is mainly maintained during the reaction. The segregated surface of CuNi alloy with Cu surface enrichment is also evidenced by many researchers, − and the segregated CuNi surface structure displays better anticarbon deposit ability. − By hydrogen chemisorption and FTIR spectroscopy of CO adsorption, Kitla et al clearly demonstrated that the surface of CuNi bimetallic particles is strongly enriched by Cu, and Cu surface enrichment markedly reduces coking occurring preferentially on Ni-based catalyst, moreover, the ability of CH 4 activation is still maintained.…”

Section: Introductionmentioning

confidence: 99%

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Insight Into the Effect of CuNi(111) and FeNi(111) Surface Structure and Second Metal Composition on Surface Carbon Elimination by O or OH: A Comparison Study with Ni(111) Surface

et al. 2015

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A density functional theory (DFT) calculation has been carried out to systematically investigate the mechanism of surface carbon elimination by O and OH on both the alloy FeNi(111) and CuNi(111) surfaces, including the homogeneous and the segregated surfaces, respectively; meanwhile, the obtained results are compared with those on the pure Ni(111) surface in order to probe into the effects of CuNi(111) and FeNi(111) surface structure and second metal composition on the performance of surface carbon elimination. Our results show that compared to the pure Ni(111) surface, the introduction of Fe into Ni increases the adsorption of O, OH, and C species, while it weakens the adsorption of CO and COH; the incorporation of Cu into Ni decreases the adsorption ability of C, O, OH, CO, and COH species. The mechanism of surface carbon elimination by O and OH shows that OH species is more effective for carbon elimination than O species on Ni(111), CuNi(111) surface and the segregated FeNi(111) surface; meanwhile, CuNi(111) and FeNi(111) surface structure and second metal composition have obvious effect on the performance of carbon elimination. Compared to Ni(111), FeNi(111) surface is not favorable for carbon elimination, while CuNi(111) surface is beneficial for carbon elimination, in which the Cu enriched surface is much more favorable than the 1:1 Cu surface and the pure Ni(111), indicating that the segregated CuNi(111) surface with Cu enrichment significantly accelerates carbon elimination. Moreover, the good linear relationship exists between the average adsorption energy of C + O or C + OH and the activation barrier of the C + O(OH) reaction. As a result, once carbon is formed on the segregated CuNi alloy surface with Cu enrichment, carbon deposits can be timely eliminated, which can well explain the reported experimental facts that CuNi bimetallic catalysts with Cu surface enrichment display excellent carbonresistance ability in CH 4 /CO 2 reforming.

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