Fabiola Dominguez-Flores

• Master of Engineering
• Ulm University

Mixing dopants into oxide catalysts can improve their catalytic activity, as shown in the dramatic boost of the NH3 selective catalytic reduction (SCR) activity on vanadia catalysts upon doping by tungsten. Here, we employ first-principles calculations to study the influence of selected dopants (Ce, Zr, Nb, Mo, and W) in vanadia on the SCR activity...

Prevalent electrolyte effects across a wide range of electrocatalytic reactions underscore the general importance of the local reaction conditions in the electrical double layer (EDL). Compared to traditional EDLs, the electrocatalytic siblings feature partially charged chemisorbates that could blur our long-held views of surface charge densities a...

Metal–water interfaces are central to many electrochemical, (electro)catalytic, and materials science processes and systems. However, our current understanding of their thermodynamic properties is limited by the scarcity of accurate experimental and computational data and procedures. In this work, thermodynamic quantities for metal–water interface...

Metal–water interfaces are central to many electrochemical, (electro)catalytic, and materials science processes and systems. However, our current understanding of their thermodynamic properties is limited by the scarcity of accurate experimental and computational data and procedures. In this work, thermodynamic quantities for metal–water interface...

Metal–water interfaces are central to many electrochemical, (electro)catalytic, and materials science processes and systems. However, our current understanding of their thermodynamic properties is limited by the scarcity of accurate experimental and computational data and procedures. In this work, thermodynamic quantities for metal–water interface...

Mixing dopants into oxide catalysts can improve the catalytic activity, as shown in the dramatic boost of the NH3 selective catalytic reduction (SCR) activity on vanadia catalysts upon doping by tungsten. Thus, the design and optimization of oxide catalysts require a precise understanding of the role of dopants and their influence on catalytic reac...

The interaction between two Cl− ions separated by the wall of a narrow carbon nanotube has been investigated by density functional theory (DFT) and by DFT-based tight binding (DFTB+). The direct Coulomb interaction between the ions is screened by the nanotube, no matter if the latter is conducting or semiconducting. The presence of the ions induces...

The interactions between a pair of Li⁺ ions across a semiconducting (8,0)CNT and a conducting (5,5)CNT has been investigated by density functional theory. The direct Coulomb interaction between the ions is almost completely screened. The band structure of the CNTs is not affected by the Li⁺ ions, but the Fermi level is raised to accommodate the ext...

Non-adiabatic electron transfer from a single wall carbon nanotube to a model H-like reactant is explored in the framework of quantum mechanical theory. As examples, we consider a pristine semiconducting (8, 0) nanotube, tubes intercalated with Li⁺ or Cl⁻ ions, and tubes doped with nitrogen. The electronic structure of the nanotubes has been calcul...

Normally ions with the same charge repel each other, but in very rare cases an intervening medium can produce an apparent attraction. We have studied the adsorption of Li-ions on semiconducting carbon nanotubes by density functional theory, one ion being inside, the other outside. The tube shields the direct Coulomb interaction between the ions, bu...