Embedded-cluster study of hydrogen interaction with an oxygen vacancy at the magnesium oxide surface
Article Abstract:
A study was conducted to analyze hydrogen interaction with an oxygen vacancy at the magnesium oxide surface. The process was assumed to take place in two steps at an isolated surface anion vacancy. The excitation of the adsorbed species was simulated by considering a singlet-triplet transition of the hydride-vacancy complex. Findings indicated excellent agreement between theoretical and experimental results.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Madelung-Buckingham model as applied to the prediction of voltage, crystal volume changes, and ordering phenomena in spinel-type cathodes for lithium batteries
Article Abstract:
The LixMn2O4 and its fluorine-substituted analogue is studied using a Madelung-Buckingham model to compute their voltages, lattice volume changes, and ordering phenomena during charge/discharge. The voltage of the fluorine-substituted spinel is found to be slightly less than that of the unsubstituted.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Quantum-chemical and force-field investigations of ice Ih: computation of proton-ordered structures and prediction of their lattice energies
Article Abstract:
The different possible proton-ordered structures of ice Ih for an orthorombic unit cell with 8 water molecules were derived. The mose important parameters to determine the lattice energies were found to be the distributions of water dimer H-bonded pair conformations, in an intricate manner.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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