Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study

ABSTRACT Storage of hydrogen is a necessary prerequisite for the commercialisation of hydrogen used in the production of energy. The solid-state storage of hydrogen is one of the many different methods for storing hydrogen, requiring much research. This work aims to optimise the desorption temperature and kinetic characteristics of MgH2 by introducing Be doping at varying concentrations using density functional theory within the WIEN2k code. Gravimetric hydrogen storage capacity increases as the Be concentration increases. Formation energy, cohesive energy and desorption temperature improve with the doping of Be. Elastic constants are then used to determine which hydrides are mechanically stable. All of the hydrides, except for MgBe3H8, meet the Born stability conditions, which means that they are mechanically stable. The bonding characteristics, shear modulus, bulk modulus, Cauchy pressures and Vicker’s hardness test are all measured and analysed. These hydrides can be classified as semiconductors based on their electronic properties, and bandgap values decrease with the concentration of Be. Many previously undiscovered thermodynamic features of these hydrides are examined and presented. The Seebeck coefficient, a figure of merit, and electrical and electronic-thermal conductivities are also calculated to investigate the thermoelectric properties.

[1]  Y. Liu,et al.  Effect of novel La-based alloy modification on hydrogen storage performance of magnesium hydride: First-principles calculation and experimental investigation , 2022, Journal of Power Sources.

[2]  Q. Mahmood,et al.  First principle study of structural, electronic, magnetic, optical and thermal properties of chalcogenides XFeSe2 (X = Li, Na and K) half metallic compounds , 2022, Physica Scripta.

[3]  M. K. Rathod,et al.  Exploring the specific heat capacity of water-based hybrid nanofluids for solar energy applications: A comparative evaluation of modern ensemble machine learning techniques , 2022, Journal of Energy Storage.

[4]  M. Din,et al.  Influence of Nanosized CoTiO3 Synthesized via a Solid-State Method on the Hydrogen Storage Behavior of MgH2 , 2022, Nanomaterials.

[5]  J. Zhang,et al.  Microstructures and hydrogen storage properties of Mg-Y-Zn rare earth magnesium alloys with different Zn content: Experimental and first-principles studies , 2022, Materials Today Communications.

[6]  Weilong Wang,et al.  Effect of metallic magnesium on enhanced specific heat capacity of chloride molten salts for solar thermal storage applications , 2022, Solar Energy Materials and Solar Cells.

[7]  G. Murtaza,et al.  Ab-initio calculation of electronic, mechanical, optical and phonon properties of ZrXH3(X = Co, Ni and Cu): A key towards potential hydrogen storage materials , 2022, International Journal of Modern Physics B.

[8]  A. Dixit,et al.  Improved hydrogen desorption properties of exfoliated graphite and graphene nanoballs modified MgH2 , 2022, International Journal of Hydrogen Energy.

[9]  Mitchell Scovell,et al.  Explaining hydrogen energy technology acceptance: A critical review , 2022, International Journal of Hydrogen Energy.

[10]  Lu Zhang,et al.  Effect of ternary transition metal sulfide FeNi2S4 on hydrogen storage performance of MgH2 , 2022, Journal of Magnesium and Alloys.

[11]  Mamdouh El Haj Assad,et al.  Utilization of Machine Learning Methods in Modeling Specific Heat Capacity of Nanofluids , 2022, Computers, Materials & Continua.

[12]  E. Hwang,et al.  Fermi Level Pinning Dependent 2D Semiconductor Devices: Challenges and Prospects , 2021, Advanced materials.

[13]  F. Akbarzadeh,et al.  Mechanical Alloying Fabrication of nickel/cerium/MgH2 Nanocomposite for Hydrogen Storage: Molecular Dynamics Study and Experimental Verification , 2021, Journal of Alloys and Compounds.

[14]  Wenping Sun,et al.  High-loading, ultrafine Ni nanoparticles dispersed on porous hollow carbon nanospheres for fast (de)hydrogenation kinetics of MgH2 , 2021, Journal of Magnesium and Alloys.

[15]  Mengyuan Song,et al.  Two-dimensional vanadium nanosheets as a remarkably effective catalyst for hydrogen storage in MgH2 , 2021, Rare Metals.

[16]  B. Jia,et al.  Computational Investigation of MgH2/NbOx for Hydrogen Storage , 2021 .

[17]  M. M. Abbas,et al.  Investigation of Structural, Mechanical, Thermal and Optical Properties of Cu Doped TiO2 , 2021, Iraqi Journal of Physics (IJP).

[18]  W. Ding,et al.  Improving hydrogen sorption performances of MgH2 through nanoconfinement in a mesoporous CoS nano-boxes scaffold , 2021 .

[19]  G. P. Johari.  Entropy, enthalpy and volume of perfect crystals at limiting high pressure and the third law of thermodynamics , 2021 .

[20]  Y. Tseng,et al.  γ-MgH2 induced by high pressure for low temperature dehydrogenation , 2020 .

[21]  M. Muruganathan,et al.  Thermoelectric properties of half Heusler topological semi-metal LiAuTe , 2020, EPL (Europhysics Letters).

[22]  Md. Ibrahim Kholil,et al.  Electronic, elastic, vibrational and superconducting properties of a ternary superconductors LaIrP (P = P, As): Insights from DFT , 2020 .

[23]  T. Nozu,et al.  Thermal management and power saving operations for improved energy efficiency within a renewable hydrogen energy system utilizing metal hydride hydrogen storage , 2020 .

[24]  Hongyang Huang,et al.  A noteworthy synergistic catalysis on hydrogen sorption kinetics of MgH2 with bimetallic oxide Sc2O3/TiO2 , 2020 .

[25]  G. Murtaza,et al.  First‐principle investigation of XSrH 3 (X = K and Rb) perovskite‐type hydrides for hydrogen storage , 2020 .

[26]  S. Al,et al.  Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties , 2020 .

[27]  Min Zhu,et al.  Enhancing (de)hydrogenation kinetics properties of the Mg/MgH2 system by adding ANi5 (A = Ce, Nd, Pr, Sm, and Y) alloys via ball milling , 2020 .

[28]  Shichuan Su,et al.  Enhancing Hydrogen Storage Properties of MgH2 by Transition Metals and Carbon Materials: A Brief Review , 2020, Frontiers in Chemistry.

[29]  W. Ding,et al.  Enhanced hydrogen sorption properties of MgH2 when doped with mechanically alloyed amorphous Zr0·67Ni0.33 particles , 2020 .

[30]  P. Edwards,et al.  Decarbonising energy: The developing international activity in hydrogen technologies and fuel cells , 2020, Journal of Energy Chemistry.

[31]  Y. Liu,et al.  Empowering hydrogen storage performance of MgH2 by nanoengineering and nanocatalysis , 2020 .

[32]  Min Zhu,et al.  Excellent catalysis of MoO3 on the hydrogen sorption of MgH2 , 2019, International Journal of Hydrogen Energy.

[33]  G. Murtaza,et al.  Optoelectronic and thermal properties of LiXH3(X =Ba, Sr and Cs) for hydrogen storage materials: A first principle study , 2019, Solid State Communications.

[34]  G. Murtaza,et al.  Ab-initio study of Li based chalcopyrite compounds LiGaX 2 (X= S, Se, Te) in tetragonal symmetry: A class of future materials for optoelectronic applications , 2018, Current Applied Physics.

[35]  K. Özdoğan,et al.  Thermoelectric response of quaternary Heusler compound CrVNbZn , 2018 .

[36]  Kondo‐François Aguey‐Zinsou,et al.  Tailoring magnesium based materials for hydrogen storage through synthesis: Current state of the art , 2018 .

[37]  Cheol‐Min Park,et al.  Enhancement of hydrogen sorption properties of MgH2 with a MgF2 catalyst , 2017 .

[38]  Lifang Jiao,et al.  Core-shell Ni3N@Nitrogen-doped carbon: Synthesis and application in MgH2 , 2017 .

[39]  A. Benyoussef,et al.  First principle calculations for improving desorption temperature in Mg16H32 doped with Ca, Sr and Ba elements , 2014, Bulletin of Materials Science.

[40]  Lixian Sun,et al.  Effects of F and Cl on the stability of MgH2 , 2014 .

[41]  R. J. Kasumova.  Ternary wide-bandgap chalcogenides LiGaS2 and BaGa4S7 for the mid-IR , 2014 .

[42]  N. Fenineche,et al.  Elastic properties of perovskite-type hydride NaMgH3 for hydrogen storage , 2013 .

[43]  N. Fenineche,et al.  Structural and elastic properties of LiBH4 for hydrogen storage applications , 2012 .

[44]  A. Benyoussef,et al.  Hydrogen storage of Mg1−xMxH2 (M = Ti, V, Fe) studied using first-principles calculations , 2012 .

[45]  A. Otero-de-la-Roza,et al.  Equations of state and thermodynamics of solids using empirical corrections in the quasiharmonic approximation , 2011 .

[46]  Seong‐Hyeon Hong,et al.  Improvement in the hydrogen storage properties of Mg by mechanical grinding with Ni, Fe and V under , 2011 .

[47]  A. Otero-de-la-Roza,et al.  Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation , 2011, Comput. Phys. Commun..

[48]  C. Milanese,et al.  Hydrogen sorption performance of MgH 2 doped with mesoporous nickel- and cobalt-based oxides , 2011 .

[49]  Fei Xiao,et al.  Nonenzymatic glucose sensor based on ultrasonic-electrodeposition of bimetallic PtM (M=Ru, Pd and Au) nanoparticles on carbon nanotubes-ionic liquid composite film. , 2009, Biosensors & bioelectronics.

[50]  P. Blaha,et al.  Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. , 2009, Physical review letters.

[51]  D. Connétable,et al.  First-principles study of the structural, electronic, vibrational, and elastic properties of orthorhombic NiSi , 2009 .

[52]  Ping Chen,et al.  Recent progress in hydrogen storage , 2008 .

[53]  S. Kurko,et al.  Changes of hydrogen storage properties of MgH2 induced by boron ion irradiation , 2008 .

[54]  V. Buchstaber.  Mathematical Proceedings of the Cambridge Philosophical Society , 2008 .

[55]  Dianwu Zhou,et al.  First-principles calculation of dehydrogenating properties of MgH2-V systems , 2006 .

[56]  David J. Singh,et al.  BoltzTraP. A code for calculating band-structure dependent quantities , 2006, Comput. Phys. Commun..

[57]  Li Zhou,et al.  Progress and problems in hydrogen storage methods , 2005 .

[58]  Z. Guo,et al.  Influence of selected alloying elements on the stability of magnesium dihydride for hydrogen storage applications: A first-principles investigation , 2004 .

[59]  Zhengxiao Guo,et al.  Mechanical alloying and electronic simulations of (MgH2+M) systems (M=Al, Ti, Fe, Ni, Cu and Nb) for hydrogen storage , 2004 .

[60]  K. Bowman.  Mechanical Behavior of Materials , 2003 .

[61]  K. Schwarz,et al.  Solid state calculations using WIEN2k , 2003 .

[62]  K. Yvon,et al.  Structure of the High Pressure Phase γ-MgH2 by Neutron Powder Diffraction. , 1999 .

[63]  D. Pettifor,et al.  Electronic structure and energetics of LaNi5, α-La2Ni10H and β-La2Ni10H14 , 1998 .

[64]  Olle Eriksson,et al.  Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2 , 1998 .

[65]  R. Franco,et al.  THERMODYNAMICAL PROPERTIES OF SOLIDS FROM MICROSCOPIC THEORY : APPLICATIONS TO MGF2 AND AL2O3 , 1996 .

[66]  C Gough,et al.  Introduction to Solid State Physics (6th edn) , 1986 .

[67]  J. Perdew.  Orbital functional for exchange and correlation: self-interaction correction to the local density approximation☆ , 1979 .

[68]  A R Plummer,et al.  Introduction to Solid State Physics , 1967 .

[69]  D. Chung,et al.  The Voigt‐Reuss‐Hill Approximation and Elastic Moduli of Polycrystalline MgO, CaF2, β‐ZnS, ZnSe, and CdTe , 1967 .

[70]  S. Pugh.  XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , 1954 .

[71]  F. Murnaghan.  On the Theory of the Tension of an Elastic Cylinder. , 1944, Proceedings of the National Academy of Sciences of the United States of America.

[72]  F. Murnaghan.  The Compressibility of Media under Extreme Pressures. , 1944, Proceedings of the National Academy of Sciences of the United States of America.

[73]  A. Reuss,et al.  Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . , 1929 .

[74]  W. Voigt.  Lehrbuch der kristallphysik : (mit Ausschluss der Kristalloptik) , 1910 .