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Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First-Principles Calculations

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Title Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First-Principles Calculations
 
Creator SHINDE, R
TAYADE, M
 
Subject METAL-ORGANIC FRAMEWORKS
AB-INITIO
MAGNESIUM HYDRIDE
GENETIC-ALGORITHM
CARBON NANOTUBES
ROOM-TEMPERATURE
SPILLOVER
CAPACITY
ADSORPTION
CATALYST
 
Description Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy seems to be a promising candidate. To explore the possibility of achieving a solid-state high-capacity storage of hydrogen for onboard applications, we have performed first-principles density functional theoretical calculations of hydrogen storage properties of beryllium oxide dusters (BeO)(n) (n = 2-8). We observed that a polar BeO bond is responsible for H-2 adsorption. The problem of cohesion of beryllium atoms does not arise, as they are an integral part of BeO clusters. The (BeO)(n) (n = 2-8) adsorbs 8-12 H-2 molecules with an adsorption energy in the desirable range of reversible hydrogen storage. The gravimetric density of H-2 adsorbed on BeO clusters meets the ultimate 7.5 wt % limit, recommended for onboard practical applications. In conclusion, beryllium oxide dusters exhibit a remarkable solid-state hydrogen storage.
 
Publisher AMER CHEMICAL SOC
 
Date 2014-12-29T05:48:59Z
2014-12-29T05:48:59Z
2014
 
Type Article
 
Identifier JOURNAL OF PHYSICAL CHEMISTRY C, 118(31)17200-17204
1932-7447
http://dx.doi.org/10.1021/jp4109943
http://dspace.library.iitb.ac.in/jspui/handle/100/17234
 
Language English