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Iron oxides (FeOx) are among the most common support materials utilized in single atom catalysis. The support is nominally Fe2O3, but strongly reductive treatments are usually applied to activate the as-synthesized catalyst prior to use.…
Exotic and robust metallic surface states of topological insulators (TIs) have been expected to provide a promising platform for novel surface chemistry and catalysis. However, it is still an unprecedented field how TIs affect the activity…
The effect of thermal annealing on wurtzite ZnO, terminated by two surfaces, (0 0 0 $\bar 1$) (which is oxygen-terminated) and (0 0 0 1) (which is Zn-terminated), is investigated via molecular dynamics simulation using reactive force field…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface…
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…
In {\delta}-Ag2/3V2O5 with charge degrees of freedom in V, it is known that the charge ordering state and physical properties of V that appear at low temperatures depend strongly on the ordering state of Ag. In this study, we focused on the…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after nearly completion of a dense O adlayer (\theta_tot = 1.0…
Over the past decade, extensive research into single-atom catalysts (SACs) has revealed that the catalytic behavior of metal adatoms is highly dependent on how they interact with their support. A strong dependence on the local coordination…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
Surface states refer to electronic states emerging as a solid material terminates at a surface, and can be present in many systems. Despite their spatial proximity to material surfaces, surface states have been largely overlooked in…
Despite its potential reactivity due to ring strain, ethylene oxide (c-C2H4O) is a complex molecule that seems to be stable under the physical conditions of an interstellar dense core; indeed it has been detected towards several high-mass…
We perform a joint experimental-theoretical study of the electrochemical oxidation of CO on copper (Cu) under alkaline conditions. Using cyclic voltammetry on Cu single crystal surfaces, we demonstrate that both Cu terraces and steps show…
The surface functionalization of diamond has been extensively studied through a variety of techniques, such as oxidation. Several oxygen groups have been correspondingly detected on the oxidized diamond, such as COC (ester), CO (ketonic),…
The oxidation kinetics of hematite {\alpha}-Fe$_2$O$_3$(0001) surfaces are vital for its applications in catalysis, environmental remediation, and industrial processes. Despite prior studies, the roles of temperature, oxygen partial…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
As-rich GaAs (001) surfaces are successfully observed during As4-irradition by a system in which scanning tunneling microscopy (STM) and molecular beam epitaxy can be performed simultaneously. With a substrate temperature of 440 C and an…
The energy to desorb atomic oxygen from an interstellar dust grain surface, $E_{\rm des}$, is an important controlling parameter in gas-grain models; its value impacts the temperature range over which oxygen resides on a dust grain.…