Predicting the adsorption behavior in bulk from metal clusters

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.

242Highlights► Novel theoretical adsorption model on monometallic and bimetallic nanoparticles. ► Calculation of d-band center on clusters. ► Reproduction of bulk-phase concepts from nanoparticles. ► Binding energy trends on metals and alloys.