To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li–Co–O ternary system. The accuracy of...
Anionic clusters having the stoichiometries Co2O3(-), Co2O5(-), Co3O5(-) and Co3O6(-) were found to exhibit dominant products corresponding to the transfer of a single oxygen atom to CO, indicating the formation of CO 2. Cationic clusters, in contrast, displayed products resulting ...
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(111) surface neutralization probability band effect resonance neutralization O-Pt bond molecularly-adsorbed CO CsCl adsorption H-terminated Si(001) surface D + Pt CsCl CsCl-Pt O Pt-O CO CO-Pt/ A7920N Atom-, molecule-, and ion-surface impact and interactions A7320H Surface impurity and ...
Yamamoto, New valence control and spin control method in GaN and AlN by codoping and transition atom doping, J. Cryst. Growth 231(3), 428 (2001) Article ADS Google Scholar J. Li and J. Kang, Polarization effect on p-type doping efficiency in Mg–Si codoped wurtzite GaN from first-...
While surface charge state of co-catalysts plays a critical role for boosting photocatalysis, the study on surface charge regulation via their precise structure control, remains extremely rare. Herein, a metal-organic framework (MOF)-stabilized bimetallic Pd@Pt nanoparticles (NPs), which feature adjus...
1b). The LA molecule has three available atoms for adsorption above the catalyst surface: the oxygen atom of the hydroxyl group from α-carbon and the two oxygen atoms of the carboxyl group. Based on the literature [45], LA adsorption on zirconia oxide gives several possible binding modes:...
In the absence of such net charges or strongly-perturbing ligands on the same metal atom, the average νCO values for the various types of CO ligands are estimated to be as follows: MCO (σ-CO), 2070-2050; M 2CO(μ 2-CO) 1870; M 3CO(μ 3-CO) 1800; ketocarbonyls M k 2CO ...
Advances in electron microscopy have enabled visualizations of the three-dimensional (3D) atom arrangements in nano-scale objects. The observations are, however, prone to electron-beam-induced object alterations, so tracking of single atoms in space and time becomes key to unravel inherent structures...
specific, the O atoms of borate species along with water and hydroxyl groups coordinate with the Co atom, resulting in a five-O-coordinated Co single-atom site, which is denoted as a single Co (II)-O5site. Interestingly, the brightness of individual dots on IL/Co-bCN in the HADDF-STEM...