Papers: Enviaments recents
Ara mostrant els elements 761-780 de 1293
Computational Exploration of NO Single-Site Disproportionation on Fe-MOF‑5
Nitric oxide disproportionation at the site-isolated Fe centers of the metal organic framework material known as Fe-MOF-5 has been explored with density functional theory (DFT). The computed reaction sequence supports the ...
Cobalt oxide-based materials as non-PGM catalyst for HER in PEM electrolysis and in situ XAS characterization of its functional state
The polymer electrolyte membrane (PEM)-based electrolysis technology is a promising mean to split water and store renewable energy in the form of clean fuel, hydrogen. However, its high price due to the use of platinum ...
Efficient Hydrogen Bonding Recognition in Water using Aryl-extended Calix[4]pyrrole Receptors
We describe the synthesis of four water-soluble aryl-extended calix[4]pyrrole receptors and report their binding properties with multiple neutral polar guests in water. The prepared receptors present different functionalization ...
Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts
The catalytic activity of metals supported on oxides depends on their charge and oxidation state. Yet, the determination of the degree of charge transfer at the interface remains elusive. Here, by combining density functional ...
A bpp-based dinuclear ruthenium photocatalyst for visible light-driven oxidation reactions
A diruthenium dyad molecule consisting of a 2,2-(1H-pyrazole-3,5-diyl)dipyridine (Hbpp) bridging ligand with the formula out-/in-[(bpy)2Ru(bpp)Ru(L)(tpy)]n+ (bpy = 2,2′-bipyridine, tpy = 2,2′:6′,2′′-terpyridine, L = Cl, ...
Long starphene single molecule NOR Boolean logic gate
Using a low temperature scanning tunneling microscope (LT-UHV-STM), local electronic tunneling spectroscopy and differential conductance mapping are performed to investigate how by extending one phenyl more each branch of ...
A Mono-Metallic Pd(II)-Cage Featuring Two Different Polar Binding Sites
The tetra-α isomer of a super aryl-extended tetra-pyridyl calix[4]pyrrole self-assembles into a mono-metallic Pd(II)-cage featuring two different and converging polar binding sites. Mono- and di-topic polar guests are bound ...
On-surface synthesis of heptacene on Ag(001) from brominated and non-brominated tetrahydroheptacene precursors
Achieving the Ag(001)-supported synthesis of heptacene from two related reactants reveals the effect of the presence of Br atoms on the reaction process. The properties of reactants, intermediates and end-products are ...
Boosting Photoelectrochemical Water Oxidation of Hematite in Acidic Electrolytes by Surface State Modification
State-of-the-art water-oxidation catalysts (WOCs) in acidic electrolytes usually contain expensive noble metals such as ruthenium and iridium. However, they too expensive to be implemented broadly in semiconductor photoanodes ...
Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface
Bismuth vanadate (BiVO4) has emerged as one of the most promising photoanode materials for solar fuel production. Oxygen vacancies play a pivotal role in the photoelectrochemical efficiency, yet their electronic nature and ...
Broad-Scope Rh-Catalyzed Inverse-Sonogashira Reaction Directed by Weakly Coordinating Groups
We report the alkynylation of C(sp2)−H bonds with bromoalkynes (inverse-Sonogashira reaction) directed by synthetically useful ester, ketone, and ether groups under rhodium catalysis. Other less common directing groups ...
Guest Exchange Mechanisms in Mono-Metallic Pd(II)/Pt(II)-Cages Based on a Tetra-Pyridyl Calix[4]pyrrole Ligand
Planar pyridyl N-oxides are encapsulated in mono-metallic Pd(II)/Pt(II)-cages based on a tetra-pyridyl calix[4]pyrrole ligand. The exchange dynamics of the cage complexes are slow on both the NMR chemical shift and EXSY ...
Collected mass spectrometry data on monoterpene indole alkaloids from natural product chemistry research
This Data Descriptor announces the submission to public repositories of the monoterpene indole alkaloid database (MIADB), a cumulative collection of 172 tandem mass spectrometry (MS/MS) spectra from multiple research ...
Total syntheses of pyrroloazocine indole alkaloids: challenges and reaction discovery
Lapidilectines, grandilodines, lundurines and tenuisines are indole alkaloids, isolated from plants of Kopsia genus. They feature a common indole-fused pyrroloazocine core, whose construction poses a significant synthetic ...
Anchoring of single-platinum-adatoms on cyanographene: Experiment and theory
Graphene decorated with isolated single atoms (SAs) offers new vista to magnetic and spintronic devices up to single-atom catalysts. While sp atoms can be efficiently bound to graphene, d-block atoms require anchoring ...
Unified Total Synthesis of Pyrroloazocine Indole Alkaloids Sheds Light on Their Biosynthetic Relationship
The total synthesis of seven members of the lapidilectine and grandilodine family of alkaloids has been accomplished in racemic and enantiopure form without protection/deprotection of functional groups. The two key steps, ...
Strategies to break linear scaling relationships
The search for new catalytic materials has relied on highly time- and human- resource-consuming procedures. The appearance of theoretical methods that employ density functional theory coupled to kinetic models has allowed ...
A Unified Electro- and Photocatalytic CO2 to CO Reduction Mechanism with Aminopyridine Cobalt Complexes
A mechanistic understanding of electro- and photocatalytic CO2 reduction is crucial to develop strategies to overcome catalytic bottlenecks. In this regard, for a new CO2-to-CO reduction cobalt aminopyridine catalyst, a ...
Reaction mechanisms at the homogeneous– heterogeneous frontier: insights from firstprinciples studies on ligand-decorated metal nanoparticles
The frontiers between homogeneous and heterogeneous catalysis are progressively disappearing. The decoration of transition metal nanoparticles (NPs) with ligands, also known as surface modifiers or capping agents, primarily ...
Generation of Gold(I) Carbenes by Retro-Buchner Reaction: From Cyclopropanes to Natural Products Synthesis
The gold(I)-catalyzed retro-Buchner (decarbenation, retrocyclopropanation) reaction of 7-substituted cycloheptatrienes has emerged as a safe and powerful alternative for the generation of gold(I) carbenes. These carbenes ...
