## Abstract With CarβParrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions
First-principles simulation of the encapsulation of molecular hydrogen in C120 nanocapsules
β Scribed by M.D. Ganji
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 471 KB
- Volume
- 41
- Category
- Article
- ISSN
- 1386-9477
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The interfacial molecular structure of materials with different lattice constants is simulated by using the method of molecular dynamics (MD). Potential of modified analytical embedded atom method (MAEAM) is used for non-interfacial atoms. To simulate the state of interfacial atoms, further modifica
## Abstract Inspired by the concept of superatom via substitutionally doping an Al~13~ magic cluster, we investigated the H~2~ molecule dissociation on the doped icosahedral Al~12~X (X = B, Al, C, Si, P, Mg, and Ca) clusters by means of density functional theory. The computed reaction energies and