Enhancement of hydrogen storage capacities of Co and Pt functionalized h-BN nanosheet: Theoretical study

被引:24
作者
Aal, S. Abdel [1 ,2 ]
Alfuhaidi, Aziza K. [2 ]
机构
[1] Benha Univ, Fac Sci, Dept Chem, POB 13518, Banha, Egypt
[2] Qassim Univ, Coll Sci, Dept Chem, Buraydah, Saudi Arabia
关键词
DFT calculations; Carbon doped h-BN nanosheets; Transition metal decoration; Hydrogen storage; Desorption enthalpy; Desorption temperature; Oxygen interference; BORON-NITRIDE NANOSHEET; OXYGEN REDUCTION; GOLD NANOPARTICLES; CATALYTIC-ACTIVITY; OXIDATION; ELECTROCATALYST; NANOTUBES; GRAPHENE; APPROXIMATION; ADSORPTION;
D O I
10.1016/j.vacuum.2020.109838
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Density functional theory calculations were performed to examine the geometries, electronic structures and thermodynamic properties of high hydrogen storage performances media of Co and Pt functionalized two different sites of carbon doped h-BN nanosheets named CB-doped and CN-doped h-BN. Fundamental aspects such as interaction energy, frontier orbitals, natural bond orbital, charge transfer, molecular electrostatic potential and the partial density of states are demonstrated to analyze the adsorption properties of H-2 molecules. The CoCB-BN, Co-CN-BN, Pt-CB-BN, and Pt-CN-BN systems yielded the gravimetric densities 12.958, 11.833, 4.937 and 4.944%, respectively. Our results revealed that H-2 molecules are introduced sequentially on the Co and Pt that decorated upper and lower of CB-doped h-BN and the H-2 uptake capacity are found to be 24.909 and 10.788% respectively, well above the gravimetric DOE target is achievable. In addition, two binding mechanisms contribute to the adsorption of hydrogen molecules have been discussed: (i) polarization of the H2 under the electric field produced by the decorated Co and Pt (ii) hybridization with sigma orbitals of H-2. The hydrogen desorption enthalpy and temperatures suggest that the Co and Pt at CB-doped and CN-doped BN are easy to desorb hydrogen molecules. These results lead to open a prospect of a promising and excellent nanostructural system to enhance the hydrogen storage performances at ambient temperature with application to fuel cells. Finally, unless the attack of oxygen, water and carbon monoxide to the surface is restricted, its strong binding to the design frameworks will block any practical application site for hydrogen storage.
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页数:22
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共 98 条
  • [11] Remarks on the proper use of the broken symmetry approach to magnetic coupling
    Caballol, R
    Castell, O
    Illas, F
    Moreira, PR
    Malrieu, JP
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (42) : 7860 - 7866
  • [12] Selective hydrogenation of cinnamaldehyde to cinnamyl alcohol over BN-supported Pt catalysts at room temperature
    Cao, Zhang
    Bu, Jiahao
    Zhong, Zeqin
    Sun, Changyong
    Zhang, Qingsong
    Wang, Jiandian
    Chen, Shihong
    Xie, Xiaowei
    [J]. APPLIED CATALYSIS A-GENERAL, 2019, 578 : 105 - 115
  • [13] Oxidative Dehydrogenation of Propane over a High Surface Area Boron Nitride Catalyst: Exceptional Selectivity for Olefins at High Conversion
    Chaturbedy, Piyush
    Ahamed, Momin
    Eswaramoorthy, Muthusamy
    [J]. ACS OMEGA, 2018, 3 (01): : 369 - 374
  • [14] Review of magnesium hydride-based materials: development and optimisation
    Crivello, J. -C.
    Dam, B.
    Denys, R. V.
    Dornheim, M.
    Grant, D. M.
    Huot, J.
    Jensen, T. R.
    de Jongh, P.
    Latroche, M.
    Milanese, C.
    Milcius, D.
    Walker, G. S.
    Webb, C. J.
    Zlotea, C.
    Yartys, V. A.
    [J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2016, 122 (02): : 1 - 20
  • [15] Hydrogen storage: beyond conventional methods
    Dalebrook, Andrew F.
    Gan, Weijia
    Grasemann, Martin
    Moret, Severine
    Laurenczy, Gabor
    [J]. CHEMICAL COMMUNICATIONS, 2013, 49 (78) : 8735 - 8751
  • [16] A single-atom catalyst of cobalt supported on a defective two-dimensional boron nitride material as a promising electrocatalyst for the oxygen reduction reaction: a DFT study
    Deng, Chaofang
    He, Rongxing
    Shen, Wei
    Li, Ming
    Zhang, Tao
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (13) : 6900 - 6907
  • [17] Dots versus Antidots: Computational Exploration of Structure, Magnetism, and Half-Metallicity in Boron-Nitride Nanostructures
    Du, Aijun
    Chen, Ying
    Zhu, Zhonghua
    Amal, Rose
    Lu, Gao Qing
    Smith, Sean C.
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (47) : 17354 - 17359
  • [18] Transition-metal-ethylene complexes as high-capacity hydrogen-storage media
    Durgun, E.
    Ciraci, S.
    Zhou, W.
    Yildirim, T.
    [J]. PHYSICAL REVIEW LETTERS, 2006, 97 (22)
  • [19] An efficient electrocatalyst for oxygen reduction to water - boron nitride nanosheets decorated with small gold nanoparticles (∼5 nm) of narrow size distribution on gold substrate
    Elumalai, Ganesan
    Noguchi, Hidenori
    Dinh, Hung Cuong
    Uosaki, Kohei
    [J]. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 2018, 819 : 107 - 113
  • [20] Carbon-doped boron nitride nanosheet as a promising catalyst for N2O reduction by CO or SO2 molecule: A comparative DFT study
    Esrafili, Mehdi D.
    Saeidi, Nasibeh
    [J]. APPLIED SURFACE SCIENCE, 2018, 444 : 584 - 589