相关论文: Electronic structure and oxygen reduction on tunab…
Titanyl-phthalocyanines catalytic ability towards oxygen reduction is demonstrated in experimental literature. Our recent theoretical simulations revealed electronic structure origin of catalytic ability in peripherally and axially…
Efficient electrochemical energy devices are vital to renewable energy technology, yet coordinating the effective flow of electrons, ions, and chemical species continues to be a major challenge. In conventional proton-exchange membrane fuel…
A model for impedance of a PEM fuel cell cathode catalyst layer under simultaneous application of potential and oxygen concentration perturbations is developed and solved. The resulting expression demonstrates dramatic lowering of the layer…
Single-atom catalysts (SACs) combine the best of two worlds by bridging heterogeneous and homogeneous catalysis. The superior catalytic properties of SACs, however, can hardly be exploited without a suitable substrate. Here, we explore the…
Hybrid systems composed of the reduced graphene oxide-supported platinum and multiwall carbon nanotubes-supported iridium (both noble metals utilized at low loadings on the level of 15 and < 5 microg cm-2, respectively) have been considered…
We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic…
Proton exchange membrane fuel cells (PEMFCs) are a promising clean energy technology, offering high efficiency and near-zero operational emissions for stationery and automotive applications. However, their widespread adoption remains…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Compositionally complex ceramics (CCCs), including high-entropy ceramics (HECs) as a subclass, offer new opportunities of materials discovery beyond the traditional methodology of searching new stoichiometric compounds. Herein, we establish…
We have investigated the structural and electronic properties of phosphorescent planar platinum(II) complexes at the interface of Au(111) with submolecular resolution using combined scanning tunneling microscopy and spectroscopy as well as…
Single atom catalysts (SACs) based on 2D materials are identified to be efficient in many catalytic reaction. In this work, the catalytic performance of Pd/Pt embedded planar carbon nitride (CN) for CO oxidation, has been investigated via…
Semipermeable silica membranes are attractive as protective coatings for metal electrocatalysts such as platinum but their impact on the catalytic properties has not been fully understood. Here, we develop a first principles formalism to…
The current density at lower potential is highly desirable in fuel cell technology and crucial center point for designing a new catalyst. By alloying platinum with various other metals, the improvisation of the fuel cell catalyst has…
The perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) and 1,4,5,8-naphthalene-tetracaboxylic-dianhydride (NTCDA) are planar pi-stacking organic molecules that have been shown to be excellent model compounds for studying the growth and…
Renewable energy conversion and storage, and greenhouse gas emission-free technologies are within the primary tasks and challenges for the society. Hydrogen fuel, produced by alkaline water electrolysis is fulfilling all these demands,…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Nitrogen doping of the carbon is an important method to improve the performance and durability of catalysts for proton exchange membrane fuel cells by platinum-nitrogen and carbon-nitrogen bonds. This study shows that p-phenyl groups and…
The role of catalyst stability on the adverse effects of hydrogen peroxide (H2O2) formation rates in a proton exchange membrane fuel cell (PEMFC) is investigated for Pt, Pt binary (PtX, X = Co, Ru, Rh, V, Ni) and ternary (PtCoX, X = Ir, Rh)…
This paper is devoted to study the electrochemical behavior of Pt catalyst in a polymer electrolyte fuel cell at various operating conditions and at different electric potential difference (also known as voltage) cycling applied in…
Layered platinum tellurium (PtTe2) was recently synthesized with controllable layer numbers down to a monolayer limit. Using ab initio calculations based on anisotropic Midgal-Eliashberg formalism, we show that by rubidium (Rb)…