The External Electric Field Effect to Hydrogen Storage on B-N Co-Doped Graphene Surface Decorated by Metal Atoms: A DFT Study

A. Sarmada, Susiani Pupon

Abstract


Hydrogen has been concerned to be an ideal clean energy carrier among the other renewable energy sources because of its environmental friendliness. However, some challenges have to be addressed before hydrogen will become a conventional and commonly available energy carrier. For instance, the volumetric energy of hydrogen has an issue such as controlling in ambient condition with reliable utilities in nowadays gadget that from day-to-day become lighter and lighter. Recently, carbon-based materials such as graphene and carbon nanotubes have been designed for hydrogen storage due to their large surface area, lightweight, and tunable properties. In this study, we have considered Boron and Nitrogen co-doped graphene surface (BNDG) because B–N pair is isoelectronic to the C–C pair and investigated its hydrogen storage capacity by decorating  different metal atoms. However, controlling the binding strength of metal atoms with that of the BNDG surface is an important issue in the application of hydrogen storage. The recent studies have shown that the binding strength between the metal atom and the substrate can be controlled by means of applying an external electric field. Thus, the effects of the external electric field on the designed medium towards its hydrogen storage capacity is explored. Using density functional theory approach, we showed the adsorption energy of molecular hydrogen as the key of storage capacity on the B, N doped graphene increased due to the higher applied electric fieldHydrogen has been concerned to be an ideal clean energy carrier among the other renewable energy sources because of its environmental friendliness. However, some challenges have to be addressed before hydrogen will become a conventional and commonly available energy carrier. For instance, the volumetric energy of hydrogen has an issue such as controlling in ambient conditions with reliable utilities nowadays gadgets that from day-to-day become lighter and lighter. Recently, carbon-based materials such as graphene and carbon nanotubes have been designed for hydrogen storage due to their large surface area, lightweight, and tunable properties. Controlling the binding strength of metal atoms with that of the BNDG surface is an important issue in the application of hydrogen storage. Recent studies have shown that the binding strength between the metal atom and the substrate can be controlled by means of applying an external electric field. In this study, we have considered Boron and Nitrogen co-doped graphene surface (BNDG) because B–N pair is isoelectronic to the C–C pair and investigated its hydrogen storage capacity by decorating different metal atoms. We utilize the DFT calculations study to investigate the hydrogen storage properties materials. By applying an external electric field on the Ti3 decorated BNDG sheet, we have demonstrated that the adsorption energy of H2 molecules can be increased substantially and thereby can tune the overall hydrogen storage capacity. These theoretical predictions can serve as a guiding reference to experimental works in developing efficient hydrogen storage materials for practical implementations.

 

DOI: http://dx.doi.org/10.17977/um024v4i22019p074


Keywords


DFT, Graphene, Boron Nitrogen Doped, Hydrogen Storage, Hydrogen Adsorption, Electric Field Effect

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References


N. Mahmood et al., “Graphene based Nanocomposites for Energy Storage and Conversion in Lithium Batteries, Supercapacitors, and Fuel Cells,” J. Mater. Chem. A., vol. 2, no. 1, pp. 15–32, 2014.

K. L. Lim et al., “Solid State Materials and Methods for Hydrogen Storage: A Critical Review,” Chem. Eng. Technol.: Indust. Chem. Plant Equipment-Process Eng.-Biotechnol., vol. 33, no. 2, pp. 213–226, 2010.

P. Hoffmann, A History of Hydrogen Energy: A BIT of Tomorrow's Energy, Massachusetts: MIT Press, 2014.

D. Moitra et al., “Synthesis and Microwave Absorption Properties of BiFeO3 Nanowire-RGO Nanocomposite and First Principles Calculations for Insight of Electromagnetic Properties and Electronic Structures,” J. Phys. Chem. C., vol. 121, no. 39, pp. 21290–21304, 2017.

A. B. Julia et al., “Mechanical Properties of Crumpled Graphene under Hydrostatic and Uniaxial Compression,” J. Phys. D: Appl. Phys., vol. 48, no. 9, p. 095302, 2015.

Y. Wang et al., “Materials, Technological Status, and Fundamentals of PEM Fuel Cells–A Review,” Materials Today, vol. 32, pp. 178–203, 2019.

O. Gohardani, M. C. Elola, and C. Elizetxea, “Potential and Prospective Implementation of Carbon Nanotubes on Next Generation Aircraft and Space Vehicles: A Review of Current and Expected Applications in Aerospace Sciences,” Progress in Aerospace Sci., vol. 70, pp. 42–68, 2014.

R. A. C. Castillo, M. E. Law, and K. S. Jones, “Impact of Dopant Profiles on the End of Range Defects for Low Energy Germanium Preamorphized Silicon,” Materials Sci. Eng. B., vol. 114, pp. 312–317, 2004.

H. Deng et al., “Active Sites for Oxygen Reduction Reaction on Nitrogen Doped Carbon Nanotubes derived from Polyaniline,” Carbon, vol. 112, pp. 219–229, 2017.

A. M. Abdalla et al., “Hydrogen Production, Storage, Transportation, and Key Challenges with Applications: A Review,” Energy Conv. Manag., 165, pp. 602–627, 2018.

M. M. Morgan, “Boron-Nitrogen Analogues of Indene Containing Hydrocarbons,” Ph.D. dissertation, Department of Chemistry, Faculty of Graduate Studies, University of Calgary, Alberta, 2019.

A. Vilan and D. Cahen, “Chemical Modification of Semiconductor Surfaces for Molecular Electronics,” Chem. Rev., vol. 117, no. 5, pp. 4624–4666, 2017.

V. Lee et al., “Collisional Charging of Individual Submillimeter Particles: Using Ultrasonic Levitation to Initiate and Track Charge Transfer,” Phys. Rev. Materials, vol. 2, no. 3, p. 035602, 2018.

J. P. Perdew et al., “Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation,” Phys. Rev. B., vol. 46, no. 11, pp. 6671–6687, 1992.

J. P. Perdew and W. Yue, “Accurate and Simple Density Functional for the Electronic Exchange Energy: Generalized Gradient Approximation,” Phys. Rev. B., vol. 33, no. 12, pp. 8800–8802, 1986.

J. P. Perdew and Y. Wang, “Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy,” Phys. Rev. B., vol. 45, no. 23, pp. 13244–13249, 1992.

P. E. Blöchl, “Projector Augmented-Wave Method,” Phys. Rev. B., vol. 50, no. 24, pp. 17953–17979, 1994.

S. Nachimuthu et al., “A First Principles Study on Boron Doped Graphene Decorated by Ni-Ti-Mg Atoms for Enhanced Hydrogen Storage Performance,” Scient. Rep., vol. 5, no. 1, pp. 1–8, 2015.

J. Cervenka and C. F. J. Flipse, “The Role of Defects on the Electronic Structure of A Graphite Surface,” J. Phys. Conf. Ser., vol. 61, pp. 190–194, 2007.

J. G. Naeini et al., “Raman scattering from boron-substituted carbon films,” Phys. Rev. B., vol. 54, no. 1, p. 144, 1996.

D. Jaeger and J. Patscheider, “A Complete and Self-Consistent Evaluation of XPS Spectra of TiN,” J. Electron Spectro. Related Phenom., vol. 185, no. 11, pp. 523–534, 2012.

D. Jaeger and J. Patscheider, Single Crystalline Oxygen-free Titanium Nitride by XPS,” Surf. Sci. Spectra, vol. 20, no. 1, pp. 1–8, 2017.




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