相关论文: Re-visiting the O/Cu(111) system -- When metastabl…
For generation of sustainable, clean and highly efficient energy, the electrocatalytic oxygen evolution reaction represents an attractive platform, thus inviting immense research activities in recent years. However, designing the catalyst…
We investigate using first-principles calculations the atomic structure of the orthorhombic phase of Ta$_2$O$_5$. Although this structure has been studied for decades, the correct structural model is controversial owing to the complication…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
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…
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
We present a computational study of the dynamic behavior of a Ziff-Gulari-Barshad model of CO oxidation with CO desorption on a catalytic surface. Our results provide further evidence that below a critical desorption rate the model exhibits…
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…
Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The Pd-d band…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
The formation of a novel surface reconstruction upon Co deposition on freshly cleaved Ge(111)2x1 surfaces is studied by means of scanning tunneling microscopy (STM) at low temperature. The deposited Co atoms are immobile at substrate…
We explore the effect of spatiotemporally varying substrate temperature profiles on the dynamics and resulting reaction rate enhancement for the catalytic oxidation of CO on Pt(110). The catalytic surface is "addressed" by a focused laser…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a…
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases…
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…
TiO$_2$ and WO$_3$ are two of the most important earth-abundant electronic materials with applications in countless industries. Recently alloys of WO$_3$ and TiO$_2$ have been investigated leading to improvements of key performance…
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as…