2018
DOI: 10.1021/acs.jpcc.8b00204
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Combined Experimental and Theoretical Study of Methyl Acetoacetate Adsorption on Ni{100}

Abstract: The enantio-selective hydrogenation of methyl acetoacetate (MAA) over modied Ni-based catalysts is a key reaction in the understanding of enantioselective heterogeneous catalysis as it represents the only example of this class of reactions catalysed by base metals. Yet, there is very little molecular-level information available about the adsorption complex formed by the reactants on Ni surfaces. Here, we report a combined experimental and theoretical study of the adsorption of MAA on the Ni{100} surface. X-ray… Show more

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Cited by 7 publications
(17 citation statements)
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References 57 publications
(107 reference statements)
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“…Aspects of the molecular geometry can be derived from the polarization/angular dependence of π-resonance features in X-ray absorption of the oxygen K edge. 18 , 42 In simple amino acids without additional C=O bonds, these originate from the carboxylate groups; therefore, their angular dependence enables us to determine their orientation with respect to the surface plane. The top panel of Figure 3 shows O K-edge NEXAFS spectra of a saturated chemisorbed layer of Asp on Ni{100} recorded at 250 K. Data were recorded with incidence angles of 0, 35, and 70° with respect to the surface normal, which correspond to angles of 90, 55, and 20° of the X-ray polarization vector.…”
Section: Resultsmentioning
confidence: 99%
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“…Aspects of the molecular geometry can be derived from the polarization/angular dependence of π-resonance features in X-ray absorption of the oxygen K edge. 18 , 42 In simple amino acids without additional C=O bonds, these originate from the carboxylate groups; therefore, their angular dependence enables us to determine their orientation with respect to the surface plane. The top panel of Figure 3 shows O K-edge NEXAFS spectra of a saturated chemisorbed layer of Asp on Ni{100} recorded at 250 K. Data were recorded with incidence angles of 0, 35, and 70° with respect to the surface normal, which correspond to angles of 90, 55, and 20° of the X-ray polarization vector.…”
Section: Resultsmentioning
confidence: 99%
“…It is therefore plausible that Asp will strongly interact with reactants of hydrogenation reactions, such as MAA, and thus act as a chiral modifier. We cannot comment on the details of this interaction in the absence of coadsorption studies, but comparing the ZPE-corrected adsorption energies of MAA (−2.02 eV) 18 and Asp (−4.24 eV) on Ni{100}, it is clear that Asp is more firmly anchored to the surface. This is not surprising as Asp makes five covalent bonds with the surface as opposed to two in the case of MAA.…”
Section: Resultsmentioning
confidence: 99%
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