Ab initio

Ab initio investigation based on density functional theory is performed to determine the behavior of H atom diffusion in Pd(110) surface to the first and second subsurface layers. Potential energy surface is constructed to determine the local minima and activation barriers of H pathways. Contribution of the relaxation of surface atoms in the binding energies of H and activation barriers along the diffusion paths, as well as the zero point energy corrections are also included in this work. The binding energies of H in the second subsurface layer are lower compared to its binding energies in the first subsurface layer and this is attributed to the interaction of H with the surface atoms and the differences in interlayer spacing of the surface layers. Comments on the adsorbate induced Pd(110) (1 × 2) missing/adding-row reconstruction phenomenon is also given with reference to the observed results in this work as H is absorbed from the surface to the first subsurface layer. © 2012 The Physical Society of Japan

Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design

© 2014 American Chemical Society. Energy Frontier Research Centers have been developed by the Department of Energy to accelerate research synergism among experimental and theoretical scientists in catalysis. The overall goal is to advance tools of synthesis, characterization, and computation of solid catalysts to design and predict catalytic properties at the atomic level. The Center for Atomic-Level Catalyst Design (CALC-D) has the goal of significantly advancing: (a) the tools of materials synthesis, allowing catalysts identified by computation to be prepared with atomic-level precision, (b) characterization methods such as advanced spectroscopy to understand surface structures of the working catalyst unambiguously, and (c) the ability of computational catalysis to accurately model reactions at working conditions