Investigation on the decomposition enthalpy of novel mixed Mg(1- x)Znx(BH4)2 borohydrides by means of periodic DFT calculations

Journal of Physical Chemistry C

Volumn 118, Issue 41, 2014, Pages 23468-23475

  Albanese, Elisa ^a   Civalleri, Bartolomeo ^a   Casassa, Silvia ^a   Baricco, Marcello ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; CHEMICAL BONDS; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; ENTHALPY; TOPOLOGY; ZINC;

CHEMICAL BONDINGS; CRYSTALLINE STRUCTURE; MIXED-METALS; PERIODIC DFT CALCULATION; PURE COMPOUNDS; REACTION PATHS; ROOM TEMPERATURE; TOPOLOGICAL ANALYSIS;

SOLID SOLUTIONS;

EID: 84949115407     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5048562     Document Type: Article

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