The Journal of Physical Chemistry C

While the flexibility of a CO-functionalized tip in scanning probe methods is at the origin of extraordinarily high resolution in imaging, its impact on inelastic electron tunneling spectroscopy has remained unexplored to date. Here, coupled vibrational modes of a CO molecule bonded to the tip of a scanning tunneling microscope and a single melamine isomer on Cu(001) are studied in a combined exp…

Sodium-ion batteries are sustainable alternatives to lithium-based systems. Among olivine-type cathodes, NaFePO4 (NFP) is often considered inferior to LiFePO4 (LFP) due to its metastability and sodium’s higher atomic weight. Here, we present a combined theoretical-experimental study to compare the electronic, structural, and electrochemical properties of NFP/C and LFP/C in sulfate-based aqueous e…

Two-dimensional nanochannels based on graphene membranes show great potential in applications such as ion separation, fast water transport, and green energy. So far, most studies have been focused on nanochannels using homogeneous wall materials, while the effect of vertically asymmetric wall materials on ion transport has long been overlooked. Here, we report on ion transport properties through …

The gas diffusion electrode (GDE) in a zinc-air battery (ZAB) plays a critical role in determining battery performance by allowing oxygen to transfer from the air and undergo electrochemical reactions. However, traditional GDE approaches overlook the sluggish oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) as well as catalyst poisoning and corrosion, which reduce battery capac…

This study reports a comprehensive investigation into the active sites and reaction mechanism of the selective catalytic reduction of NO by NH3 (NH3–SCR) over sulfate-loaded ceria (S1/CeO2). Catalyst characterization and density functional theory (DFT) calculations reveal that SO42– and S2O72– species are the dominant sulfate species on the S1/CeO2 catalysts under the experimental conditions. The…

Two-dimensional (2D) Ruddlesden–Popper perovskites (RPPs), which possess a strong quantum confinement effect, have been demonstrated to exhibit out-of-plane charge transport, but the factors that determine the interlayer charge transport in 2D RPPs are far from being explored. In this study, using a recently developed ab initio simulation method which combines density functional theory calculatio…

Recent studies have shown that molten salts can serve as catalysts for methane pyrolysis. Molten alkali chlorides are poor catalysts for pyrolysis but can be activated by the addition of small amounts of salts that contain a reducible cation such as TiCl4 or CrCl3. The activation mechanism involves the back and forth conversion of Ti4+ to Ti3+ or of Cr3+ to Cr2+, caused by thermal fluctuations in…

We introduce dynamic speckle pattern (DSP) analysis as a remote and real-time method for monitoring the photoisomerization dynamics in photochromic polymer latex nanoparticles. A photoresponsive latex-based system is developed by physically incorporating spiropyran, a reversible photochromic compound, into a water-based polymer matrix synthesized via emulsion copolymerization of methyl methacryla…

To control the optical features of BODIPY dyes through local environmental interactions, three derivatives with distinct meso-substituents are investigated in different solvation systems. The large Stokes shift and broad bandwidth in optical transitions of BODIPY with a meso-substituent of an acetyl group (Ac-BDP) are attributed to significant structural changes in the excited state for the enhan…