With the urgent need to provide an efficient and reliable protection for people from fatal chemical and biological weapons, our fundamental understanding of how toxins interact with filters is far from complete. The situation is further complicated by natural difficulties of performing experimental measurements with lethal toxins. Unlike experiments, computational modeling offers an attractive and

Acetic acid is a common pollutant for which photocatalytic degradation over titania provides a mitigating strategy. Knowledge of the bonding of acetate/acetic acid to this substrate is needed to aid interpretation of the photocatalytic data. In this work we use ambient pressure near edge X-ray absorption fine structure to measure the coverage and geometry of acetate in the TiO2(110) contact layer as

Recent developments in Resonant Inelastic X-Ray Scattering Experiments have vastly improved the resolution in X-ray Spectroscopies such as X-ray Absorption. However, the use of Tender X-rays (∼3 keV) and the reactivity of actinides such as uranium have given rise to new questions about bulk and surface sensitivity, what constitutes a surface and how to characterize the formation of an oxide. It will

Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at the vacancies are calculated. The adsorption energy varies for different sites in the vacancies with the distance to the surface from −0.26 eV (close to that of the