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Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total delocalization energy at the water/air…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion and desorption processes. Accurately characterizing the CO…
We report electronic structure calculations within density functional theory for the hydrated superconductor Na_{1/3}CoO_2(1.33)H_2O and compare the results with the parent compound Na_{0.3}CoO_2. We find that the intercalation of water…
Four scenarios have been proposed for the low--temperature phase behavior of liquid water, each predicting different thermodynamics. The physical mechanism which leads to each is debated. Moreover, it is still unclear which of the scenarios…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
It is shown that experimentally obtained isotherms of adsorption on solid substrates may be completely reconciled with Lifshitz theory when thermal fluctuations are taken into account. This is achieved within the framework of a…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…
We report a first-principles study of the energetics of hydrogen absorption and desorption (i.e. H-vacancy formation) on pure and Ti-doped sodium alanate (NaAlH4) surfaces. We find that the Ti atom facilitates the dissociation of H2…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
Liquid adsorption in nanoporous materials induces their deformation due to strong capillary forces. The linear relationship between the liquid pressure and the solid strain (pore-load modulus) provides an experimental technique to determine…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
Borophosphene is investigated for hydrogen storage by density functional theory calculations through Li, Na and Ca decoration. Decoration enhances the binding energy from -0.047 eV/H2 to -0.20 -- -0.42 eV/H2. PDOS and Bader charge analysis…
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…
By means of ab initio calculations, we have investigated the effect of H adsorption in the structural, electronic and magnetic properties of ultrathin Co films on Ru(0001). Our calculations predict that H occupies hollow sites preserving…
The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access the feasible dynamic reactions for reversibly…
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…