Related papers: $\mathrm{O_2}$ reduction at a DMSO/Cu(111) model b…
We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.…
The development of high-activity and low-price cathodic catalysts to facilitate the electrochemical sluggish O$_2$ reduction reaction (ORR) is very important to achieve the commercial application of fuel cells. Here, we have investigated…
We investigate the breakdown of magneto-hydrodynamics at low temperature ($T$) with black holes whose extremal geometry is AdS$_2\times$R$^2$. The breakdown is identified by the equilibration scales ($\omega_{\text{eq}}, k_{\text{eq}}$)…
Physisorbed atoms on the surface of interstellar dust grains play a central role in solid state astrochemistry. Their surface reactivity is one source of the observed molecular complexity in space. In experimental astrophysics, the high…
Two-dimensional electron systems with fascinating properties exist in multilayers of standard semiconductors, on helium surfaces, and in oxides. Compared to the two-dimensional (2D) electron gases of semiconductors, the 2D electron systems…
Electrochemical reactions represent essential processes in fundamental chemistry that foster a wide range of applications. Although most electrochemical reactions in bulk substances can be well described by the classical Marcus-Gerischer…
We report first-principles calculations of the frequency dependent linear and second-order optical properties of the two probable extended-solid phases of CO$_2$--V, i.e. $I\bar42d$ and $P2_12_12_1$. Compared to the parent $Cmca$ phase the…
In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in electrospray processes, the thermodynamics for reactive chemistry can be dramatically altered relative to the bulk phase. Here, we provide a…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
The interface of Pt/TiO$_2$ plays an essential role in device engineering and chemical reactions. Here, we report the electrostatic potential distribution of a Pt/TiO$_2$ interface by electron holography. The decrease of the electrostatic…
We report the results of Molecular Dynamics (MD) simulations and formal modeling of the free energy surfaces and reaction rates of primary charge separation in the reaction center of \textit{Rhodobacter sphaeroides}. Two simulation…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
Photoreduction of CO$_2$ is an important alternative approach aimed to reduce the CO$_2$ atmospheric content which is responsible of the global warming. The development of an efficient photocatalyst can strongly improve the efficiency and…
In this Letter, we present results of an extensive Monte Carlo study of the O/W(110) system under non-equilibrium conditions. We study the mean square displacements and long wavelength density fluctuations of adatoms. From these quantities,…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Cu-based electrocatalysts exhibits enormous potential for electrochemical CO2 conversion to added-value products. However, high selectivity, specially towards C2+ products, remains a critical challenge for its implementation in commercial…
A description of phonon dynamics and charge response of the $n$-doped high-temperature superconductor (HTSC) NdCuO is presented based upon a microscopic modeling of the electronic density response. This is accomplished starting from the…
In order to obtain a comprehensive understanding of both thermodynamics and kinetics of water dissociation on TiO2, the reactions between liquid water and perfect and defective rutile TiO2 (110) surfaces were investigated using ab initio…
We determine the impact of electron solvation on D$_2$O structures adsorbed on Cu(111) with low temperature scanning tunneling microscopy, two-photon photoemission, and ab initio theory. UV photons generating solvated electrons lead not…
We present two-photon photoassociation to the least-bound vibrational level of the X$^1\Sigma_g^+$ electronic ground state of the $^{86}$Sr$_2$ dimer and measure a binding energy of $E_b=-83.00(7)(20)$\,kHz. Because of the very small…