Improving the Electrical Conductivity of Carbon Nanotube Networks: A First-Principles Study

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Metal oxide (MexOy) nanomaterials are used as catalysts and/or sorbents in processes taking place in supercritical water (scH2O), which is the “green” solvent needed to obtain energy-relevant products. Their properties are significantly influenced by the s ...

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

A common method for creating compliant electrodes for dielectric elastomer actuators (DEAs) and soft sensors is to incorporate electrically conductive carbon particles into a polymer matrix. However, using unidirectional aligned carbon fibers instead not o ...

Near-infrared luminescent materials have recently received considerable attention for a large number of applications, including in solid-state lighting, as bioimaging agents, as photovoltaic cells, and in the telecommunication industry. By adding diverse e ...

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Ynolates or ketenyl anions, [RCCO]-, are negatively charged reactive intermediates, which can be generated in situ and used for divergent chemical transformations. Ynolates can react either at the oxygen or carbon centres or across the C-C triple bond, mak ...

Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...

Semiconductor materials have given rise to today's digital technology and consumer electronics. Widespread adoption is closely linked to the ability to process and integrate them in devices at scale. Where flexibility and large surfaces are required, such ...

Coating nano particles and other substrates for efficiency enhancement, protection and obtaining new atomic structures is a widespread research topic in catalysis and material synthesis. Thus far, different approaches of coating, ranging from simplest to s ...

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

The ionic defects of hetero-junction interfaces always attract and trap carriers via surface electrostatic forces, which are crucial for the efficiency and intrinsic stability of perovskite solar cells (PSCs). Herein, functionalized carbon nanotubes (CNTs) ...

The quest to improve transparent conductors balances two key goals: increasing electrical conductivity and increasing optical transparency. To improve both simultaneously is hindered by the physical limitation that good metals with high electrical conducti ...

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

Molybdenum atomic-doping on bio-waste derived nitrogen-doped conductive carbon electrocatalyst was synthesized and investigated for the dinitrogen reduction to ammonia in alkaline media. The assessment of the catalytic activity was found to be non-trivial ...

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

Understanding the real aging of Diesel oxidation catalysts (DOC) is key to predict their useful lifetime. This work comprises a detailed study of a commercial DOC in its unused state and after use in vehicle for 288,000 km. The activity of the samples was ...

Porous carbon films, attributed to their superior thermal and chemical robustness, are attractive for a number of applications. In the context of molecular separation, a major focus has been on films where the effective pore diameter is lower than 1 nm, e. ...

Sodium-ion batteries (SIBs) have developed rapidly owing to the high natural abundance, wide distribution, and low cost of sodium. Among the various materials used in SIBs, sodium superion conductor (NASICON)-based electrode materials with remarkable struc ...

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

Improving the Electrical Conductivity of Carbon Nanotube Networks: A First-Principles Study

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Continuous Supercritical Water Impregnation Method for the Preparation of Metal Oxide on Activated Carbon Composite Materials

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Full Solution Process of a Near-Infrared Light-Emitting Electrochemical Cell Based on Novel Emissive Ruthenium Complexes of 1,10-Phenanthroline-Derived Ligands and a Eutectic Alloy as the Top Electrode

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Synthesis, isolation and application of a sila-ketenyl anion

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Semiconductor-based device architectures in multimaterial fibers

Synthesis of metal oxide-overcoated carbon materials by liquid phase ALD and their applications in catalysis

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

Interface connection of functionalized carbon nanotubes for efficient and stable perovskite solar cells

Layered metals as polarized transparent conductors

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Atomic doping & coating for Electrocatalysis & Li-ion batteries

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

On the relevance of P poisoning in real-world DOC aging

Rapid Gas Transport from Block-Copolymer Templated Nanoporous Carbon Films

Sodium Superionic Conductors (NASICONs) as Cathode Materials for Sodium-Ion Batteries

Helical electronic transitions of spiroconjugated molecules