Das, Ranjita ; Chattaraj, Pratim Kumar (2012) A (T–P) Phase Diagram of Hydrogen Storage on (N4C3H)6Li6 The Journal of Physical Chemistry A, 116 (12). pp. 3259-3266. ISSN 1089-5639
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Official URL: http://doi.org/10.1021/jp212472u
Related URL: http://dx.doi.org/10.1021/jp212472u
Abstract
Temperature–pressure phase diagrams are generated through the study of hydrogen adsorption on the (N4C3H)6Li6 cluster at the B3LYP/6-31+G(d) level of theory. The possibility of hydrogen storage in an associated 3D functional material is also explored. Electronic structure calculations are performed to generate temperature–pressure phase diagrams so that the temperature–pressure zones are identified where the Gibbs free energy change associated with the hydrogen adsorption process on (N4C3H)6Li6 cluster becomes negative and hence thermodynamically favorable. Both adsorption and desorption processes are likely to be kinetically feasible as well.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society |
| ID Code: | 133812 |
| Deposited On: | 30 Dec 2022 09:15 |
| Last Modified: | 30 Dec 2022 09:15 |
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