Ternary LaNi4.75M0.25 hydrogen storage alloys: Surface segregation,hydrogen sorption and thermodynamic stability |
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| Affiliation: | 1. Institute of Nuclear Physics, Polish Academy of Sciences, ul. Radzikowskiego 152, 31-342, Kraków, Poland;3. AGH University of Science and Technology, Academic Centre for Materials and Nanotechnology, Al. A. Mickiewicza 30, 30-059, Kraków, Poland;1. Universidad Autónoma Metropolitana-Azcapotzalco, Departamento de Materiales, C.P. 02200, CDMX, Mexico;2. Instituto de Carboquímica, CSIC, Miguel Luesma Castán 4, 50018, Zaragoza, Spain;3. Instituto Politécnico Nacional, ESIQIE. Departamento de Ingeniería Metalúrgica, UPALM Ed. 7, C.P. 07738, CDMX, Mexico;4. Instituto Mexicano Del Petróleo, Laboratorio de Caracterización de Materiales Sintéticos y Naturales, Eje Central Lázaro Cárdenas 152, CDMX, CP 07730, Mexico;5. Instituto de Catálisis y Petroleoquímica, CSIC, C/Marie Curie 2, 28049 Madrid, Spain;1. CAS Key Laboratory of Mechanical Behavior and Design of Materials, University of Science and Technology of China, Hefei, Anhui 230026, PR China;2. State Key Laboratory of Fire Science, University of Science and Technology of China, Hefei, Anhui 230026, PR China;3. Aviation Key Laboratory of Science and Technology on Aero Electromechanical System Integration, Nanjing Engineering Institute of Aircraft System, Nanjing, Jiangsu, 211106, PR China |
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| Abstract: | Modification of compounds like LaNi5 toward ternary compositions change alloy hydrogen storage properties and influence resistance to hydrogen contamination. Below thermodynamic properties of ternary alloys LaNi4.75M0.25 are investigated with ab initio methods and synthesized in order to select the composition with hydrogen sorption properties not worse than LaNi5. The specific volume change, surface segregation energy and change of the hydride formation enthalpy are calculated for 34 elements (M: Ag, Al, Au, B, Bi, Ca, Cd, Cu, Cr, Fe, Ga, Ge, In, Ir, K, Mg, Mn, Mo, Nb, Pb, Pd, Pt, Rh, Ru, Sb, Sn, Ti, V, W, Y, Zn, Zr) substituting Ni. Five ternary compounds are synthesized and analyzed with respect to crystal structure and hydrogen sorption properties. Compounds like LaNi4.75Ag0.25. and LaNi4.75Pb0.25 show favorable stability and H2 sorption thermodynamics. The substituting elements segregating toward the surface are expected to be catalytically active for hydrogen contamination gasses. |
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| Keywords: | Metal hydrides Ternary alloys Hydrogen sorption Electronic structure X-ray diffraction |
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