Related papers: Selective Hydrogen Molecule Dissociation on Ca2N M…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
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…
Large scale implementation of electrochemical water splitting for hydrogen evolution requires cheap and efficient catalysts to replace expensive platinum. Molybdenum disulfide is one of the most promising alternative catalysts but its…
Understanding interfacial phenomena in confined systems is important for optimizing CO2 capture technologies. Here, we present a comprehensive investigation of CO2 adsorption in hydrated amorphous silica nanopores through an integrated…
Transition metal di-iodides such as FeI2, NiI2 and CoI2 are an emerging class of 2D magnets exhibiting rich and diverse magnetic behaviour, but their study at the monolayer limit has been severely hindered by fabrication challenges due to…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional theory (DFT) calculations with finite-temperature ab initio…
Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca…
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
Ubiquitously found in the Universe, atomic hydrogen represents up to 70% of the neutral gas composition of the Milky Way. As an adatom, hydrogen can physisorb or chemisorb onto interstellar dust grains and icy mantles, thereby contributing…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…