HYDROGEN PRODUCTION from HYDRAZINE on SOME TRANSITION METAL (Sc, Ti and V) -EMBEDDED GRAPHENE

Abstract

The investigation of N2H4 decomposition catalysts is a highly popular subject because of the demand for clean and renewable energy sources. Herein, 𝑁2𝐻4 adsorption energy and decomposition kinetics are analyzed to find a better 2D single-atom catalyst (SAC) using modified graphene by embedding light 3dtransition metals. Hydrogen selection of hydrazine decomposition over Sc,Ti and V atoms catalysts are studied on two pathways: the N-N bond scission ( 𝑁2𝐻4 → 𝑁𝐻2 + 𝑁𝐻2 ) and N-H bond split (𝑁2𝐻4 → 𝑁2𝐻3 + 𝐻). On graphene embedded by Sc and Ti metal produces easily 2𝑁𝐻2 because their activation energy is almost close to 0 eV. The activation of energy of N-H cleavage on graphene embedded by vanadium atom is lower (0.99 eV) than that of N-N cleavage (1.36 eV). Therefore, H production from hydrazine on V metal surface is more favorable than 2𝑁𝐻2 production.

Keywords

• TM embedded graphene with single vacancy;
• hydrazine decomposition; .
• hydrazine decomposition
• hydrogen generation

References

1. [1] Staffell, I., et al. (2019). The role of hydrogen and fuel cells in the global energy system [10.1039/C8EE01157E]. Energy & Environmental Science, 12(2), 463-491. https://doi.org/10.1039/C8EE01157E
2. [2] Council, W.E. (2017). World Energy Issues Monitor.
3. [3] Pudukudy, M., et al. (2014). Renewable hydrogen economy in Asia – Opportunities and challenges: An overview. Renewable and Sustainable Energy Reviews, 30, 743-757. https://doi.org/https://doi.org/10.1016/j.rser.2013.11.015
4. [4] Peng, L. and Z. Wei. (2020). Catalyst Engineering for Electrochemical Energy Conversion from Water to Water: Water Electrolysis and the Hydrogen Fuel Cell. Engineering, 6(6), 653-679. https://doi.org/https://doi.org/10.1016/j.eng.2019.07.028
5. [5] Cheng, Y., X. Wu, and H. Xu. (2019). Catalytic decomposition of hydrous hydrazine for hydrogen production. Sustainable Energy & Fuels, 3(2), 343-365.
6. [6] Singh, S.K. and Q. Xu. (2013). Nanocatalysts for hydrogen generation from hydrazine. Catalysis Science & Technology, 3(8), 1889-1900.
7. [7] (2010). National Research Council (US) Committee on Acute Exposure Guideline Levels. Acute Exposure Guideline Levels for Selected Airborne Chemicals. National Academies Press (US), 8.
8. [8] Zheng, F., et al. (2019). Adsorption of hydrazine on XC3 (X= B, Al, N, Si, and Ge) nanosheets: A computational study. International Journal of Hydrogen Energy, 44(12), 6055-6064.

9. [9] Zeng, H., X. Cheng, and W. Wang. (2018). A first-principles study on adsorption behaviors of pristine and Li-decorated graphene sheets toward hydrazine molecules. Applied Surface Science, 435, 848-854.
10. [10] Agusta, M.K., et al. (2011). Theoretical study of hydrazine adsorption on Pt (111): Anti or cis? Surface science, 605(15-16), 1347-1353.
11. [11] Alberas, D.J., et al. (1992). Surface chemistry of hydrazine on Pt(111). Surface Science, 278(1), 51-61. https://doi.org/https://doi.org/10.1016/0039-6028(92)90583-R
12. [12] Daff, T.D., et al. (2009). Density Functional Theory Calculations of the Interaction of Hydrazine with Low-Index Copper Surfaces. The Journal of Physical Chemistry C, 113(35), 15714-15722. https://doi.org/10.1021/jp904054n
13. [13] Agusta, M.K. and H. Kasai. (2012). First principles investigations of hydrazine adsorption conformations on Ni(111) surface. Surface Science, 606(7), 766-771. https://doi.org/https://doi.org/10.1016/j.susc.2012.01.009
14. [14] Williams, J.O., et al. (1981). Ab initio studies of structural features not easily amenable to experiment: Part III. The influence of lone pair orbital interactions on molecular structure. Journal of Molecular Structure: THEOCHEM, 76(1), 11-28. https://doi.org/https://doi.org/10.1016/0166-1280(81)85109-3
15. [15] He, Y.B., J.F. Jia, and H.S. Wu. (2015). The interaction of hydrazine with an Rh (1 1 1) surface as a model for adsorption to rhodium nanoparticles: a dispersion-corrected DFT study. Applied Surface Science, 327, 462-469.
16. [16] Lu, X., et al. (2020). Mechanistic study of hydrazine decomposition on Ir (111). Physical Chemistry Chemical Physics, 22(7), 3883-3896.
17. [17] Yin, H., et al. (2018). Understanding of selective H2 generation from hydrazine decomposition on Ni (111) surface. The Journal of Physical Chemistry C, 122(10), 5443-5451.
18. [18] McKay, H.L., S.J. Jenkins, and D.J. Wales. (2011). Dissociative chemisorption of hydrazine on an Fe {211} surface. The Journal of Physical Chemistry C, 115(36), 17812-17828.
19. [19] Tafreshi, S.S., et al. (2014). Adsorption of hydrazine on the perfect and defective copper (111) surface: a dispersion-corrected DFT study. Surface science, 622, 1-8.
20. [20] He, Y.-B., J.-F. Jia, and H.-S. Wu. (2015). Selectivity of Ni-based surface alloys toward hydrazine adsorption: A DFT study with van der Waals interactions. Applied Surface Science, 339, 36-45. https://doi.org/https://doi.org/10.1016/j.apsusc.2015.02.136
21. [21] He, L., et al. (2017). Design strategies of highly selective nickel catalysts for H2 production via hydrous hydrazine decomposition: a review. National Science Review, 5(3), 356-364. https://doi.org/10.1093/nsr/nwx123
22. [22] Karaman, C., et al. (2020). Preparation of high surface area nitrogen doped graphene for the assessment of morphologic properties and nitrogen content impacts on supercapacitors. Journal of Electroanalytical Chemistry, 868, 114197. https://doi.org/https://doi.org/10.1016/j.jelechem.2020.114197
23. [23] Akça, A., et al. (2021). Theoretical Insights into the NH3 Decomposition Mechanism on the Cu-and Pt-Embedded Graphene Surfaces: A DFT Approach. ECS Journal of Solid State Science and Technology, 10(10), 101008.
24. [24] Giannozzi, P., et al. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21(39), 395502. https://doi.org/10.1088/0953-8984/21/39/395502
25. [25] Giannozzi, P., et al. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46), 465901. https://doi.org/10.1088/1361-648x/aa8f79
26. [26] Kohn, W. and L.J. Sham. (1965). Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review, 140(4A), A1133-A1138. https://doi.org/10.1103/PhysRev.140.A1133
27. [27] Blöchl, P.E. (1994). Projector augmented-wave method. Physical Review B, 50(24), 17953-17979. https://doi.org/10.1103/PhysRevB.50.17953
28. [28] Stefan Grimmea), J.A., Stephan Ehrlich, and Helge Krieg. (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys., 132(154104). https://doi.org/https://doi.org/10.1063/1.3382344
29. [29] Santos, E.J., A. Ayuela, and D. Sánchez-Portal. (2010). First-principles study of substitutional metal impurities in graphene: structural, electronic and magnetic properties. New Journal of Physics, 12(5), 053012.
30. [30] Mills, G. and H. Jónsson. (1994). Quantum and thermal effects in H 2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems. Physical review letters, 72(7), 1124.
31. [31] Mills, G., H. Jónsson, and G.K. Schenter. (1995). Reversible work transition state theory: application to dissociative adsorption of hydrogen. Surface Science, 324(2-3), 305-337.
32. [32] Genç, A.E., et al. (2020). Hydrazine decomposition on nickel-embedded graphene. International Journal of Hydrogen Energy, 45(58), 33407-33418. https://doi.org/https://doi.org/10.1016/j.ijhydene.2020.09.035
33. [33] Henkelman, G., A. Arnaldsson, and H. Jónsson. (2006). A fast and robust algorithm for Bader decomposition of charge density. Computational Materials Science, 36(3), 354-360. https://doi.org/https://doi.org/10.1016/j.commatsci.2005.04.010
34. [34] Junkermeier, C.E., D. Solenov, and T.L. Reinecke. (2013). Adsorption of NH2 on Graphene in the Presence of Defects and Adsorbates. The Journal of Physical Chemistry C, 117(6), 2793-2798. https://doi.org/10.1021/jp309419x