Related papers: CO oxidation on a single Pd atom supported on magn…

Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…

We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…

We report the detection of D2CO in a sample of starless dense cores, in which we previously measured the degree of CO depletion. The deuterium fractionation is found extremely high, [D2CO]/[H2CO] ~ 1-10 %, similar to that reported in…

Co single atom junctions on copper surfaces are studied by scanning tunneling microscopy and ab-initio calculations. The Kondo temperature of single cobalt atoms on the Cu(111) surface has been measured at various tip-sample distances…

CO has long been thought to be the best tracer to measure gas masses as it is readily detected at (sub)mm wavelengths in many disks. Inferred gas masses from CO in recent ALMA observations of large samples of disks seem inconsistent with…

CO is commonly used as a tracer of the total gas mass in both the interstellar medium and in protoplanetary disks. Recently there has been much debate about the utility of CO as a mass tracer in disks. Observations of CO in protoplanetary…

In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…

We propose a mechanism for the oxidation of gaseous CO into CO2 occurring on the surface mineral hematite (Fe2O3(s)) in hot, CO2-rich planetary atmospheres, such as Venus. This mechanism is likely to constitute an important source of…

Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…

Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the…

CO is thought to be the main reservoir of volatile carbon in protoplanetary disks, and thus the primary initial source of carbon in the atmospheres of forming giant planets. However, recent observations of protoplanetary disks point towards…

Disentangling the different stages of the star-formation process, in particular in the high-mass regime, is a challenge in astrophysics. Chemical clocks could help alleviating this problem, but their evolution strongly depends on many…

Carbon dioxide (CO$_2$) is one of the most important interstellar molecules. While it is considered that it forms on the surface of interstellar dust grains, the exact contribution of different chemical mechanisms is still poorly…

The solid-state reaction was used to synthesize CoO2 nanostructured material. Cobalt nitrate tetrahydrate and sodium oxide (NaOH) were combined to produce CoO2 nanostructured material. The three synthesized working electrodes were each…

H$_2$CO is one of the most abundant organic molecules in protoplanetary disks and can serve as a precursor to more complex organic chemistry. We present an ALMA survey of H$_2$CO towards 15 disks covering a range of stellar spectral types,…

Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a…

We present a High-Pressure X-ray Photoelectron Spectroscopy (HP-XPS) and first-principles kinetic Monte Carlo study addressing the nature of the active surface in CO oxidation over Pd(100). Simultaneously measuring the chemical composition…

We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…

We apply periodic domain-based local pair natural orbital second-order M{\o}ller--Plesset perturbation theory (DLPNO-MP2) to probe the adsorption energy of CO on MgO(001), the consensus toy model system for surface adsorption. A number of…

The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…