no code implementations • 14 Sep 2017 • Juhwan Noh, JaeHoon Kim, Seoin Back, Yousung Jung
In conventional chemisorption model, the d-band center theory (augmented sometimes with the upper edge of d-band for imporved accuarcy) plays a central role in predicting adsorption energies and catalytic activity as a function of d-band center of the solid surfaces, but it requires density functional calculations that can be quite costly for large scale screening purposes of materials.