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Accounting for the ...
Accounting for the thermo-stability of PdHx (x=1-3) by density functional theory
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- Long, Debing (författare)
- Hubei Univ, Minist Educ, Hubei Collaborat Innovat Ctr Adv Organ Chem Mat, Key Lab Green Preparat & Applicat Funct Mat, Wuhan 430062, Hubei, Peoples R China;Hubei Univ, Sch Mat Sci & Engn, Wuhan 430062, Hubei, Peoples R China
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- Li, Mingkai (författare)
- Uppsala universitet,Materialteori,Hubei Univ, Minist Educ, Hubei Collaborat Innovat Ctr Adv Organ Chem Mat, Key Lab Green Preparat & Applicat Funct Mat, Wuhan 430062, Hubei, Peoples R China;Hubei Univ, Sch Mat Sci & Engn, Wuhan 430062, Hubei, Peoples R China,Condensed Matter Theory Group
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- Meng, Dongxue (författare)
- Hubei Univ, Minist Educ, Hubei Collaborat Innovat Ctr Adv Organ Chem Mat, Key Lab Green Preparat & Applicat Funct Mat, Wuhan 430062, Hubei, Peoples R China;Hubei Univ, Sch Mat Sci & Engn, Wuhan 430062, Hubei, Peoples R China
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- He, Yunbin (författare)
- Hubei Univ, Minist Educ, Hubei Collaborat Innovat Ctr Adv Organ Chem Mat, Key Lab Green Preparat & Applicat Funct Mat, Wuhan 430062, Hubei, Peoples R China;Hubei Univ, Sch Mat Sci & Engn, Wuhan 430062, Hubei, Peoples R China
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- Yoon, Im Taek (författare)
- Dongguk Univ, Quantum Funct Semicond Res Ctr, Seoul 100715, South Korea
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
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- Luo, Wei (författare)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
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(creator_code:org_t)
- PERGAMON-ELSEVIER SCIENCE LTD, 2018
- 2018
- Engelska.
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Ingår i: International journal of hydrogen energy. - : PERGAMON-ELSEVIER SCIENCE LTD. - 0360-3199 .- 1879-3487. ; 43:39, s. 18372-18381
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We calculate the formation enthalpies of PdHx (x = 0-3) by cluster expansion (CE) and calculations based on density functional theory. CE predicts the stable palladium hydride structures PdH, PdH2.62, and PdH2.75. The band structures and density of states indicate that the amount of hydrogen in the palladium lattice does not alter the metallic character of the palladium significantly. However, all PdH X structures with x > 1 have greater formation enthalpies than that of the given reaction path 4PdH(2) = 2PdH + 2Pd + 3H(2) and thus they are thermodynamically unstable. The shorter bond length of Pd-H and the smaller bond angle of Pd-H-Pd imply a higher cohesive energy in zincblende (ZB) PdH than that in rocksalt (RS) PdH. Bader charge analysis shows a stronger electronegativity of H atoms in ZB-PdH than that in RS-PdH. This results in a stronger Pd-H bond in ZB-PdH than that in RS-PdH. Thus ZB-PdH has lower formation enthalpy than that of RS-PdH. However, regarding the dynamic stability, we conclude that hydrogen atoms prefer to occupy the octahedral sites of the palladium lattice because of the lower zero-point energy and vibration free energy than that of occupying the tetrahedral sites.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- PdHx
- Cluster expansion method
- Density functional theory
- Formation enthalpy
- Thermodynamic stability
- Dynamic stability
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- art (ämneskategori)
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