2015
DOI: 10.1021/acscatal.5b00303
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Exploring Furfural Catalytic Conversion on Cu(111) from Computation

Abstract: The full potential energy surface of the catalytic conversion of furfural to 2-methylfuran on the Cu(111) surface has been systematically computed on the basis of density functional theory, including dispersion and zero-point energy corrections. For furfuryl alcohol formation, the more favorable step is the first H addition to the carbon atom of the CO group, forming an alkoxyl intermediate (F-CHO +H → F-CH2O); the second H atom addition, leading to furfuryl alcohol formation (F-CH2O + H → F-CH2OH), is the ra… Show more

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Cited by 129 publications
(169 citation statements)
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“…The product selectivity of furfural conversion is believed to be closely related with the furfural adsorption geometry on metal surface . A tilted adsorption configuration with aldehydic oxygen interacting with the metal surface will lead to the formation of furfuryl alcohol and the subsequent 2‐methylfuran, while furfural decarbonylation product (furan) and ring hydrogenation products (tetrahydrofurfuryl alcohol and tetrahydrofuran) require the adsorption of furfural through flat adsorption conformation with the furan ring parallel to the catalyst surface . Resasco et al.…”
Section: Resultsmentioning
confidence: 99%
“…The product selectivity of furfural conversion is believed to be closely related with the furfural adsorption geometry on metal surface . A tilted adsorption configuration with aldehydic oxygen interacting with the metal surface will lead to the formation of furfuryl alcohol and the subsequent 2‐methylfuran, while furfural decarbonylation product (furan) and ring hydrogenation products (tetrahydrofurfuryl alcohol and tetrahydrofuran) require the adsorption of furfural through flat adsorption conformation with the furan ring parallel to the catalyst surface . Resasco et al.…”
Section: Resultsmentioning
confidence: 99%
“…In our calculations, all adsorption structures are obtained from PBE optimization, while all energies are obtained from RPBE single-point energy calculations on the PBE structures. 49 In our computations, an energy cut-off of 400 eV and a second-order Methfessel-Paxton 50 electron smearing with s = 0.2 eV were used to ensure accurate energies with errors due to smearing of less than 1 meV per unit cell. In our calculations we used the Grimme GGA-type functional (PBE-D3).…”
Section: Methodsmentioning
confidence: 99%
“…Under H 2 ‐rich conditions, Cu/SiO 2 yields higher selectivity for furfuryl alcohol at lower temperatures and for 2‐methylfuran at higher temperatures due to the proposed Eley‐Rideal mechanism. This mechanism exhibits a rate‐determining step of water removal from the surface, which inhibits the intermediate from dissociating into 2‐methylfuran . With these distinctions in reaction pathways for furfural, the catalyst performance could be understood by correlating the hydrogen coverage on the surface to selectivity and hydrogenation rate.…”
Section: Introductionmentioning
confidence: 99%