| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383746 | Chemical Physics Letters | 2011 | 5 Pages |
The physicochemical properties of materials are directly related to their size. The ability to understand and eventually tailor the materials' properties over multiple length scales has always been of a primary research goal. Using quantum mechanical calculations and mathematical modeling, we establish a novel theoretical framework capable of predicting the catalytic behavior of bulk metals and alloys and specifically the adsorbate binding energy, using electronic structure information from sub-nanometer cluster models as input. These models demonstrate that bulk-phase concepts can be reproduced from clusters; a first step towards bridging the properties of materials at different length scales.
Graphical abstractDownload high-res image (242KB)Download full-size imageHighlights⺠Novel theoretical adsorption model on monometallic and bimetallic nanoparticles. ⺠Calculation of d-band center on clusters. ⺠Reproduction of bulk-phase concepts from nanoparticles. ⺠Binding energy trends on metals and alloys.
