Imaging and characterization of activated CO2 species on Ni(110)

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CO2 conversion plays a vital role in addressing climate change by cutting greenhouse gas emissions and promoting a circular carbon economy. Rather than releasing carbon dioxide into the atmosphere, carbon dioxide recycling technologies allows transformatio ...

Technologies for the transformation of atmospheric CO2 to useful chemicals, such as formic acid (FA), are essential to combatting excessive fossil fuel use and will need to be implemented on large scale. However, hydrogenation of CO2 to (base-free) FA is c ...

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Heterostructures consisting of SmNiO3 and NdNiO3 alternating layers with additional LaAlO3 spacer layers were grown and fully characterized by means of x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy. A change in t ...

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Ammonia borane (AB) has been extensively studied as a solid-state hydrogen storage material. On the other hand, its reactivity with CO2 is still unclear, especially in the solid state. By carefully controlling the CO2 pressure and temperature, AB efficient ...

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

The presence of chemisorbed oxygen on the Cu(111) surface is known to strongly reduce the activation barrier for water dissociation as compared to bare Cu(111). Here, we present direct experimental evidence for the hydrogen abstraction mechanism responsibl ...

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

Realizing a hydrogen economy strongly requires alkaline water electrolysis to achieve large-scale generation of H2, but lacks stable and efficient catalysts. The insufficient active sites in Ni(OH)2 impair the catalytic performance of alkaline HER. Herein, ...

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

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Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...

In this work, two novel well-defined Cu (I) complexes of a Schiff base ligand are described. For this purpose, N, N '-bis (trans-cinnamaldehyde) ethylenediimine [C20H20N2] (L) and Cu (I) complex of the type [CuC20H20N2)PPh3Cl] (C1) and [Cu(C20H20N2)PPh3Br] ...

A new electrically driven gas booster is described as an alternative to the classical air-driven gas boosters known for their poor energetic efficiency. These boosters are used in small scale Hydrogen storage facilities and in refueling stations for Hydrog ...

Ternary-based titanium nitride (TiN) thin films have drawn attention toward rational applications due to their wear resistance, high hardness, and corrosion resistance. The influence of Mo content on the structural, tribo-logical, and mechanical properties ...

The conversion of carbon dioxide to value-added products using renewable electricity would potentially help to address current climate concerns. The electrochemical reduction of carbon dioxide to propylene, a critical feedstock, requires multiple C-C coupl ...

Imaging and characterization of activated CO2 species on Ni(110)

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Structural study of nickelate based heterostructures

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

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Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice

Probing Water Dissociation and Oxygen Replacement on Partially Oxygen-Covered Cu(111) by Reflection Absorption Infrared Spectroscopy

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Anisotropic In-Plane strain engineering Ni(OH)2 to activate alkaline hydrogen evolution reaction

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Electron imaging of gas diffusion electrodes for proton exchange membrane fuel cells

Using Complex Hydrides for Hydrogen Storage and Direct Borohydride Fuel Cells for Electricity Production

New Cu (I) complexes as catalyst for "click" reaction: An experimental and computational study

Increasing the Energy Efficiency of Gas Boosters for Hydrogen Storage and for Refueling Stations

Effect of Mo addition on the mechanical and tribological properties of magnetron sputtered TiN films

Electrochemical synthesis of propylene from carbon dioxide on copper nanocrystals