2011
DOI: 10.1021/jp112372g
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Density Functional Calculations to Study the Mechanism of the Fischer–Tropsch Reaction on Fe(111) and W(111) Surfaces

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Cited by 36 publications
(62 citation statements)
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“…It was concluded that both the direct and H-assisted path via HCO formation could contribute depending on the reaction conditions. On Fe(111), the direct formation of COH was calculated to have a prohibitively high activation energy of 2.46 eV, while both direct and H-assisted CO dissociation via formation of HCO had similar lower overall energy barriers [42]. This latter result was borne out in a separate study on Fe(111) at higher hydrogen coverages [43].…”
Section: Introductionmentioning
confidence: 87%
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“…It was concluded that both the direct and H-assisted path via HCO formation could contribute depending on the reaction conditions. On Fe(111), the direct formation of COH was calculated to have a prohibitively high activation energy of 2.46 eV, while both direct and H-assisted CO dissociation via formation of HCO had similar lower overall energy barriers [42]. This latter result was borne out in a separate study on Fe(111) at higher hydrogen coverages [43].…”
Section: Introductionmentioning
confidence: 87%
“…This latter result was borne out in a separate study on Fe(111) at higher hydrogen coverages [43]. Subsequent hydrogenation of formyl to form CH 2 O or HCOH was also calculated [42]; both reactions were concluded to be thermodynamically and kinetically less favourable than dissociation of HCO to form CH and O on the Fe(111) surface. Ojeda et al studied CO activation on Fe(110) at elevated CO coverage using DFT in combination with kinetic measurements on an Fe catalyst [20,44].…”
Section: Introductionmentioning
confidence: 90%
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“…The highest selectivity towards hydrocarbons corresponds to CuCoCrZnLi at 300°C and to CuCoCrLi at 350°C. Sodium as promoter may contribute to the growth of saturated chain and also activate oxygen elimination via H 2 O followed oxygenates products [1][2][3][4][5][6][7]. This is confirmed by the low yields of CO 2 and the high amounts of methanol obtained at 300°C over CuCoCrNa and at 350°C over CuCoCrZnNa.…”
Section: Alkalis Effectmentioning
confidence: 94%
“…The excess of oxygen is removes from the catalyst surface via CO 2 or H 2 O [1][2][3][4][5][6][7]. This mechanism works well within a narrow temperature range, 500-700K, producing low-molecular-weight hydrocarbons and small amounts of high-molecular-weight hydrocarbons as well as oxygenates [3].…”
Section: Introductionmentioning
confidence: 99%