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  • 1.
    Arja, Mina
    et al.
    University of Borås, Faculty of Textiles, Engineering and Business.
    Akbar Mirzaei, Ali
    University of Sistan and Baluchestan, Zahedan 98135-674, Iran.
    Mahmood Davarpanah, Abdol
    University of Sistan and Baluchestan, Zahedan 98135-674, Iran.
    Masoud Barakati, Seyed
    University of Sistan and Baluchestan, Zahedan 98135-674, Iran.
    Mohsenzadeh, Abas
    University of Borås, Faculty of Textiles, Engineering and Business.
    Atashi, Hossein
    University of Sistan and Baluchestan, Zahedan 98135-674, Iran.
    Bolton, Kim
    University of Borås, Faculty of Textiles, Engineering and Business.
    DFT studies of hydrocarbon combustion on metal surfaces2018In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 24, p. 47-Article in journal (Refereed)
  • 2.
    Bazooyar, Faranak
    et al.
    University of Borås, Faculty of Textiles, Engineering and Business.
    Bohlén, Martin
    University of Borås, Faculty of Textiles, Engineering and Business.
    Bolton, Kim
    University of Borås, Faculty of Textiles, Engineering and Business.
    Computational Studies of Water and Carbon Dioxide Interactions with Cellobiose2015In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 21, p. 2553-Article in journal (Refereed)
    Abstract [en]

    B3LYP/6-311++G** with dispersion correction (DFT-D) was used to study local and global minimum energy structures of water (H2O) or carbon dioxide (CO2) bonding with a pair of cellobiose molecules. The calculations showed that neither the H2O nor the CO2 prefer to be between the cellobiose molecules, and that the minimum energy structures occur when these molecules bond to the outer surface of the cellobiose pair. The calculations also showed that the low energy structures have a larger number of inter-cellobiose hydrogen bonds than the high energy structures. These results indicate that penetration of H2O or CO2 between adjacent cellobiose pairs, which would assist steam or supercritical CO2 (SC-CO2) explosion of cellulose, is not energetically favored. Comparison of the energies obtained with DFT-D and DFT (the same method but without dispersion correction) show that both hydrogen bonds and van der Waals interactions play an important role in cellobiose-cellobiose interactions.

  • 3.
    Mohsenzadeh, Abas
    et al.
    University of Borås, Faculty of Textiles, Engineering and Business.
    Richards, Tobias
    University of Borås, Faculty of Textiles, Engineering and Business.
    Bolton, Kim
    University of Borås, Faculty of Textiles, Engineering and Business.
    A density functional theory study of hydrocarbon combustion and synthesis on Ni surfaces2015In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 21, no 3Article in journal (Refereed)
    Abstract [en]

    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 Ni(111), Ni(110), and Ni(100) 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 Ni(110) and Ni(100) surfaces. However the oxidation barrier is lower than that for dissociation on the Ni(111) surface. The dissociation barrier for methylidyne dissociation decreases in the order Ni(111) > Ni(100) > Ni(110). The barrier of formyl dissociation to CO and H is almost the same on the Ni(111) and Ni(110) surfaces and is lower compared to the Ni(100) 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 Ni(111) > Ni(100) > Ni(110). The barrier for formyl dissociation to CH + O decreases in the order Ni(100) > Ni(111) > Ni(110). Based on these DFT calculations, the Ni(110) 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 0.85 for C-H bond breaking/forming and 0.72 for C-O bond breaking /forming reactions.

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