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Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…
The effects of Co addition on the chemical and electronic structure of PbTiO$_3$ were explored both by theory and through experiment. Cobalt was incorporated to PbTiO$_3$ during sol gel process. The XRD data of the compounds confirmed the…
We characterized CO2 adsorption and diffusion on the missing row reconstructed Cu(100)-O surface using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations with dispersion. We deposited CO2…
Using a Monte Carlo method on a lattice model of a vicinal surface with short-range step-step attraction, we show that, at low temperature and near equilibrium, there is an inhibition of the motion of macro-steps. This inhibition leads to a…
With a Si(001) vicinal surface in mind, we study step wandering instability on a vicinal surface with an anisotropic surface diffusion whose orientation dependence alternates on each consecutive terrace. In a conserved system step wandering…
Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…
A solid-on-solid model is generalized to study the formation of Ge pyramid islands bounded by (105) facets on Si(100) substrates in two dimensions. Each atomic column is not only characterized by the local surface height but also by two…
Herein, we invesgate the consequence of local voltage pulses on the adsorption state of single indigo molecules on the Cu(111) surface as well as on the atomic structure underneath the molecule. With a scanning tunneling microscope, at 5 K,…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
A continuum theory is used to predict scaling laws for the morphological relaxation of crystal surfaces in two independent space dimensions. The goal is to unify previously disconnected experimental observations of decaying surface…
Molecular dynamics simulations performed on <110> Cu nanopillars revealed significant difference in deformation behavior of nanopillars with and without twin boundary. The plastic deformation in single crystal Cu nanopillar without twin…
Semipermeable silica membranes are attractive as protective coatings for metal electrocatalysts such as platinum but their impact on the catalytic properties has not been fully understood. Here, we develop a first principles formalism to…
The complex interplay between the growth, drift, and sublimation of ice-covered pebbles can strongly influence the volatile distribution and evolution of disc composition, and therefore impact the composition of forming planets. Classic…
Rate-equation models are a widely-used and inexpensive tool for the simulation of interstellar chemistry under a range of physical conditions. However, their application to grain-surface chemical systems necessitates a number of simplifying…
Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
We present first-principles kinetic Monte Carlo (1p-kMC) simulations addressing the CO oxidation reaction at Pd(100) for gas-phase conditions ranging from ultra-high vacuum (UHV) to ambient pressures and elevated temperatures. For the…
Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…
We study the dynamics of adatoms in a model of vicinal (11m) fcc metal surfaces. We examine the role of different diffusion mechanisms and their implications to surface growth. In particular, we study the effect of steps and kinks on adatom…
Recent observations of the growth of protein crystals have identified two different growth regimes. At low supersaturation, the surface of the crystal is smooth and increasing in size due to the nucleation of steps at defects and the…