Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals
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Paskaš Mamula, BojanaGrbović-Novaković, Jasmina
Radisavljević, Ivana
Ivanović, Nenad
Novaković, Nikola
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Ab initio electronic structure calculations of the Mg15TMH32 (TM - transition metals - 6.25 at.%) systems for the entire 3d TM series have been performed using full-potential (linearized) augmented plane waves with addition of local orbitals (FP-LAPW + LO and APW + lo) as implemented in WIEN2k code and projected augmented waves (PAW) method using Abinit code. Details of bonding and mechanism of the TM impurities influence on destabilization of MgH2 were established by investigation of changes of electronic structure after the TM impurities insertion into MgH2 and by using the atoms in molecules (AIM) Baders charge density topology analysis. The obtained trends of all calculated observables show that along the 3d series TMs accomplish different kinds of bonding with nearest and next-nearest neighbor hydrogen atoms that in general weaken related Mg-H bonds and destabilize the surrounding MgH2 matrix. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All ri...ghts reserved.
Keywords:
MgH2 / Transition metals / Hydrogen storage / ab initio calculations / Baders charge analysisSource:
International Journal of Hydrogen Energy, 2014, 39, 11, 5874-5887Funding / projects:
- Synthesis, processing and characterization of nanostructured materials for application in the field of energy, mechanical engineering, environmental protection and biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.1016/j.ijhydene.2014.01.172
ISSN: 0360-3199; 1879-3487
WoS: 000334977900041
Scopus: 2-s2.0-84897378493
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VinčaTY - JOUR AU - Paskaš Mamula, Bojana AU - Grbović-Novaković, Jasmina AU - Radisavljević, Ivana AU - Ivanović, Nenad AU - Novaković, Nikola PY - 2014 UR - https://vinar.vin.bg.ac.rs/handle/123456789/5966 AB - Ab initio electronic structure calculations of the Mg15TMH32 (TM - transition metals - 6.25 at.%) systems for the entire 3d TM series have been performed using full-potential (linearized) augmented plane waves with addition of local orbitals (FP-LAPW + LO and APW + lo) as implemented in WIEN2k code and projected augmented waves (PAW) method using Abinit code. Details of bonding and mechanism of the TM impurities influence on destabilization of MgH2 were established by investigation of changes of electronic structure after the TM impurities insertion into MgH2 and by using the atoms in molecules (AIM) Baders charge density topology analysis. The obtained trends of all calculated observables show that along the 3d series TMs accomplish different kinds of bonding with nearest and next-nearest neighbor hydrogen atoms that in general weaken related Mg-H bonds and destabilize the surrounding MgH2 matrix. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. T2 - International Journal of Hydrogen Energy T1 - Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals VL - 39 IS - 11 SP - 5874 EP - 5887 DO - 10.1016/j.ijhydene.2014.01.172 ER -
@article{ author = "Paskaš Mamula, Bojana and Grbović-Novaković, Jasmina and Radisavljević, Ivana and Ivanović, Nenad and Novaković, Nikola", year = "2014", abstract = "Ab initio electronic structure calculations of the Mg15TMH32 (TM - transition metals - 6.25 at.%) systems for the entire 3d TM series have been performed using full-potential (linearized) augmented plane waves with addition of local orbitals (FP-LAPW + LO and APW + lo) as implemented in WIEN2k code and projected augmented waves (PAW) method using Abinit code. Details of bonding and mechanism of the TM impurities influence on destabilization of MgH2 were established by investigation of changes of electronic structure after the TM impurities insertion into MgH2 and by using the atoms in molecules (AIM) Baders charge density topology analysis. The obtained trends of all calculated observables show that along the 3d series TMs accomplish different kinds of bonding with nearest and next-nearest neighbor hydrogen atoms that in general weaken related Mg-H bonds and destabilize the surrounding MgH2 matrix. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.", journal = "International Journal of Hydrogen Energy", title = "Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals", volume = "39", number = "11", pages = "5874-5887", doi = "10.1016/j.ijhydene.2014.01.172" }
Paskaš Mamula, B., Grbović-Novaković, J., Radisavljević, I., Ivanović, N.,& Novaković, N.. (2014). Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals. in International Journal of Hydrogen Energy, 39(11), 5874-5887. https://doi.org/10.1016/j.ijhydene.2014.01.172
Paskaš Mamula B, Grbović-Novaković J, Radisavljević I, Ivanović N, Novaković N. Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals. in International Journal of Hydrogen Energy. 2014;39(11):5874-5887. doi:10.1016/j.ijhydene.2014.01.172 .
Paskaš Mamula, Bojana, Grbović-Novaković, Jasmina, Radisavljević, Ivana, Ivanović, Nenad, Novaković, Nikola, "Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals" in International Journal of Hydrogen Energy, 39, no. 11 (2014):5874-5887, https://doi.org/10.1016/j.ijhydene.2014.01.172 . .