Journal Title
Title of Journal: J Mol Model
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Abbravation: Journal of Molecular Modeling
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Publisher
Springer Berlin Heidelberg
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Authors: Abas Mohsenzadeh Tobias Richards Kim Bolton
Publish Date: 2015/02/18
Volume: 21, Issue: 3, Pages: 46-
Abstract
Combustion and synthesis of hydrocarbons may occur directly CH → C + H and CO → C + O or via a formyl CHO intermediate Density functional theory DFT calculations were performed to calculate the activation and reaction energies of these reactions on Ni111 Ni110 and Ni100 surfaces The results show that the energies are sensitive to the surface structure The dissociation barrier for methylidyne CH → C + H catalytic hydrocarbon combustion is lower than that for its oxidation reaction CH + O → CHO on the Ni110 and Ni100 surfaces However the oxidation barrier is lower than that for dissociation on the Ni111 surface The dissociation barrier for methylidyne dissociation decreases in the order Ni111 Ni100 Ni110 The barrier of formyl dissociation to CO and H is almost the same on the Ni111 and Ni110 surfaces and is lower compared to the Ni100 surface The energy barrier for carbon monoxide dissociation CO → C + O catalytic hydrocarbon synthesis is higher than that of for its hydrogenation reaction CO + H → CHO on all three surfaces This means that the hydrogenation to CHO is favored on these nickel surfaces The energy barrier for both reactions decreases in the order Ni111 Ni100 Ni110 The barrier for formyl dissociation to CH + O decreases in the order Ni100 Ni111 Ni110 Based on these DFT calculations the Ni110 surface shows a better catalytic activity for hydrocarbon combustion compared to the other surfaces and Ni is a better catalyst for the combustion reaction than for hydrocarbon synthesis where the reaction rate constants are small The reactions studied here support the BEP principles with R2 values equal to 085 for CH bond breaking/forming and 072 for CO bond breaking /forming reactionsThis research is funded by Stiftelsen Föreningssparbanken Sjuhärad The computations and simulations were performed on resources provided by the Swedish National Infrastructure for Computing SNIC at PDC Centre for High Performance Computing PDCHPC and the Uppsala Multidisciplinary Centre for Advanced Computational Science UPPMAX We also acknowledge that the results of this research have been achieved using the PRACE2IP project FP7 RI283493 resource Abel based in Norway at UiO
Keywords:
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