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Final Thesis-7-22.pdf (2.08 MB)

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Exploring Heusler Alloys as Catalysts for Ammonia Dissociation

Senanayake, Nishan M
http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800

Abstract Details

2016, Master of Science (MS), Bowling Green State University, Physics.
Heterogeneous catalysis is of a great importance in the energy and environmental industries. One of the most challenging and energetically expensive chemical reactions is the ammonia cracking. We perform first principles calculations to determine the activation energy of ammonia cracking on the surfaces of various compositions of Heusler alloys, like NiMnGa and CoCrGe. Our hypothesis is that a higher number of density of states of electrons at the Fermi level can act as a sign of a better catalyst. The surfaces of stoichiometric compositions, Ni2MnGa and Co2CrGe, have demonstrated a significant lowering of the dissociation barrier of ammonia. In these calculations, we have used a software package called VASP and adopted a powerful computational technique called “Nudged Elastic Band Method”, which allows us to find the optimum energy path for the dissociation reaction. As the next step, we calculated the density of states at the Fermi level and formation energies of all possible compositions of NiMnGa, in order to pick the most promising candidates and examine our selection hypothesis with respect to the activation energy of ammonia, when it is on the surface of these compositions. By investigating 105 compositions of NiMnGa, Ni4Mn11Ga1 was picked as our candidate and we continued the study. The Ni4Mn11Ga1 surface significantly lowered the activation energy of ammonia by showing that there is a mutual relationship between the density of states near the Fermi level and catalytic activities of a surface.
Alexey Zayak, Dr. (Advisor)
Lewis Fulcher, Dr. (Committee Member)
Zamkov Mikhail, Dr (Committee Member)
59 p.
Chemistry; Physics; Solid State Physics
ammonia cracking; catalysts; Density Functional Theory; Nudged Elastic Band Method; NiMnGan; CoCrGe; catalytic activities; dissociation energy of free ammonia

Recommended Citations

Citations

  • Senanayake, N. M. (2016). Exploring Heusler Alloys as Catalysts for Ammonia Dissociation [Master's thesis, Bowling Green State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800

    APA Style (7th edition)

  • Senanayake, Nishan. Exploring Heusler Alloys as Catalysts for Ammonia Dissociation. 2016. Bowling Green State University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800.

    MLA Style (8th edition)

  • Senanayake, Nishan. "Exploring Heusler Alloys as Catalysts for Ammonia Dissociation." Master's thesis, Bowling Green State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800

    Chicago Manual of Style (17th edition)

bgsu1467314800
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© 2016, all rights reserved.
This open access ETD is published by Bowling Green State University and OhioLINK.