Bare and Ni decorated Al 12N 12 cage for hydrogen storage: A first-principles study

International Journal of Hydrogen Energy

Volumn 37, Issue 17, 2012, Pages 12411-12419

  Zhang, Yonghong ^a   Zheng, Xiaozhen ^b   Zhang, Shengli ^b   Huang, Shiping ^b   Wang, Peng ^c   Tian, Huiping ^c  

^a TIANJIN POLYTECHNIC UNIVERSITY   (China)

^b BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

^c RESEARCH INSTITUTE OF PETROLEUM PROCESSING   (China)

Author keywords

Density functional theory; Hydrogen adsorption; NiAl 12N 12 cage; Thermodynamic stability

Indexed keywords

ADSORPTION ENERGIES; BRIDGE SITES; EXTERIOR SURFACES; FIRST-PRINCIPLES STUDY; GRAVIMETRIC DENSITY; HYDROGEN ADSORPTION; HYDROGEN MOLECULE; MINIMUM VALUE; NI ATOMS; NIAL 12N 12 CAGE; SIX-MEMBERED RINGS; WEIGHT PERCENTAGES;

ADSORPTION; ATOMS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN STORAGE; MOLECULES; THERMODYNAMIC STABILITY;

ALUMINUM;

EID: 84864970692     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.06.056     Document Type: Article

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