Hydrogen generation from ethanol by steam reforming using a Rh catalyst supported over low acidic Al2O3

Sharma, Pankaj Kumar; Saxena, Navin; Roy, Prasun Kumar; Bhatt, Arti

doi:10.1007/s11144-015-0959-4

Cited by 6 publications

(1 citation statement)

References 63 publications

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“…Syngas to ethanol is a typical C 1 to C 2 reaction containing numerous intermediates. − Ethanol is a common chemical raw material used in the chemical and energy industries − and can be produced by syngas over supported metal catalysts. Rh is one of the well-used transition metal catalysts for this reaction. − The mechanism of syngas to ethanol over Rh based catalyst has been widely reported in the literature both experimentally and theoretically. − It is generally accepted that the reaction happens through the following processes: CO activation, C–C coupling, and a series of hydrogenation reactions. However, the preferred reaction pathway of this reaction over Rh catalysts is still under debate due to the complexity of the reaction network as well as the possible errors of computational methods. , …”

Section: Introductionmentioning

confidence: 99%

Automated Generation and Analysis of the Complex Catalytic Reaction Network of Ethanol Synthesis from Syngas on Rh(111)

Wang

Chen

et al. 2020

ACS Catal.

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Reactions on the surface of catalysts are rather complex, and many possible reaction pathways and intermediates are involved. We here propose a method that is able to automatically generate a catalytic reaction network and identify the preferred reaction pathway with determined uncertainty. Taking syngas conversion to ethanol on Rh(111) as an example, a reaction network consisting of 95 elementary steps was generated. Using energies calculated with an ensemble of 2000 functionals, the occurrence frequency of different ethanol formation pathways was obtained through pruning of the reaction network with mean-field microkinetic modeling. We found that CHCO is the most important reaction intermediate for ethanol formation with the highest confidence, even at varied temperatures and pressures. The transition state of CH 3 CH 2 O hydrogenation, i.e. CH 3 CH 2 O−H, possesses the highest possibility to be rate-controlling. CO has the highest possibility to be the surface dominant species at all the temperatures and pressures considered. The method developed in the current work substantially reduces the complexity of identifying the mechanism of catalytic reactions and shows great potential in expediting future catalyst design.

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