Search results for " ensemble"
showing 3 items of 93 documents
The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2
2023
Single Atom Catalysts (SACs) have shown that the miniaturization of the active site implies new phenomena like dynamic charge transfer between isolated metal atoms and the oxide. To obtain direct proof of this character is challenging, as many experimental techniques provide averaged properties or have limitations with poorly conductive materials, leaving kinetic measurements from catalytic testing as the only reliable reference. Here we present an integrated Density Functional Theory-Microkinetic model including ground and metastable states to address the reactivity of Pt1/CeO2 for CO oxidation. Our results agree with experimentally available kinetic data in the literature and show that CO…
ENSEMBLE METHODS FOR RANKING DATA
2017
The last years have seen a remarkable flowering of works about the use of decision trees for ranking data. As a matter of fact, decision trees are useful and intuitive, but they are very unstable: small perturbations bring big changes. This is the reason why it could be necessary to use more stable procedures, as ensemble methods, in order to find which predictors are able to explain the preference structure. In this work ensemble methods as BAGGING and Random Forest are proposed, from both a theoretical and computational point of view, for deriving classification trees when ranking data are observed. The advantages of these procedures are shown through an example on the SUSHI data set.
Constant inner potential DFT for modelling electrochemical systems under constant potential and bias
2021
Electrochemical interfaces and reactions play a decisive role in e.g. clean energy conversion but understanding their complex chemistry remains an outstanding challenge. Constant potential or grand canonical ensemble (GCE) simulations are indispensable for unraveling the properties of electrochemical processes as a function of the electrode potential. Currently, constant electrode potential calculations at the density functional theory (DFT) level are carried out by fixing the Fermi level of the simulation cell. However, the Fermi level from DFT calculations does does not always reflect the experimentally controlled electrode potential or describe the thermodynamic independent variable in G…