Themed collection 2016 most accessed PCCP articles

Carrier thermoelectric-transport theory has recently become of growing interest and numerous thermoelectric-transport models have been proposed for organic semiconductors, due to pressing current issues involving energy production and the environment.

Possible configurations of hybrid-ion batteries based on dual-metal-ions are summarized: these could be promising rechargeable battery systems as they combine the respective advantages of each single-metal-ion.

Metal–organic frameworks (MOFs) have emerged as novel photocatalysts owing to their inherent structural characteristics of a large surface area and a well-ordered porous structure. In this article, we summarize various strategies carried out over MOFs via either modification of the organic linker/metal clusters or incorporation with metal/complex catalysts to enhance the light absorption, charge separation, reactant adsorption/activation of MOF-based photocatalysis towards the superior photocatalytic performance.

Designing self-assembling materials consisting of DNA-coated colloids, requires knowledge of their interactions. We show how such interactions can be predicted.

This perspective describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics.

Review of mid-infrared optical parametric oscillators and frequency combs for high-resolution spectroscopy, including applications in trace gas detection and fundamental research.

The use of polymer blends widened the possibility of creating materials with multilayered architectures.

¹H and ¹⁹F NMR experiments have identified and quantified the internal surface terminations of Ti₃C₂T_x MXene.

Oxygen and ozone molecules induce p-type doping in WSe₂via the charge transfer process, leading to a considerable increase in the hole conductance.

Combining XPS, NEXAFS, and DFT reveals anionic and cationic defects in OER-active iridium oxides give rise to electrophilic oxygen species.

Ultra-thin and porous molybdenum selenide (MoSe₂) nanosheets with a high active site density are designed as efficient electrocatalysts for the hydrogen evolution reaction (HER).

We present a study of the energy levels present in a perovskite solar cell using Kelvin probe and UV air photoemission measurements. By constructing a detailed map of the energy levels in the system we are able to predict the maximum open circuit voltage of the solar cell.

The dominant competing relaxation channels that limit biexciton build-up for population inversion curtails the optical gain in layered (C₆H₅C₂H₄NH₃)₂PbI₄ perovskite thin films.

Left panel: representation of our model with the associated experimental activation energies for MAPbI₃ stability; right panel: the effect of replacing MA⁺ with FA⁺ ions on the material stability measured by their half-life time at high working temperatures in air.

Molecular orbitals of aniline explain electrophilic substitution, whereas for nitrobenzene charge rearrangements are needed.

Broadband transient absorption spectroscopy reveals an increased carrier recombination rate constant of low-dimensional perovskites.

Summary of photocurrent vs. time and (inset) total theoretical H₂ generated for the 7 different NiO electrodes compared in this study.

HONO formation by photolysis of HNO₃ on clean surfaces is no significant source of HONO and NO_x in the atmosphere.

Fibrous Pani–MnO₂ nanocomposites were prepared using a one-step and scalable in situ chemical oxidative polymerization method.

We use density functional theory to study the reduction of CO₂ and CO to hydrocarbons through a formyl pathway on (111) and (211) facets of L1₂ alloys with an A₃B composition.

The nitrogen reduction reaction (NRR) pathways involving various N–N dissociation steps are found to be comparable to the conventional associative mechanism. The competitive hydrogen adsorption and evolution is revealed to negatively affect the NRR for two reasons, an increase in NRR overpotentials as a function of partial H-coverages as well as a decreased number of active sites.

The role of hydrogen bonding, π⁺–π⁺ stacking and anion–π⁺ interactions on the structure of ionic liquid mixtures has been elucidated through a combined theoretical and experimental approach.

The electronic structure of black phosphorene/XT₂ (X = Mo, W; T = S, Se, Te) two dimensional heterostructures is presented using the first-principles method.

For marine applications, the antifouling coatings have to fulfill various demands, like mechanical and UV-stability, being non-toxic and long lasting, etc. The presented investigations demonstrate the suitability of tetrapodal ZnO-polymer composite coatings for antifouling applications.

The cation ordering, thermodynamics and diffusion kinetics of LiNi_0.5Co_0.2Mn_0.3O₂ (NCM-523) are studied using multi-scale funnel approach with vdW corrections.

SREFLEX employs normal mode analysis for the flexible refinement of atomic models of biological macromolecules against solution scattering data, providing insight into conformational transitions.

A probabilistic method infers ensembles of intrinsically disordered proteins (IDPs) by combining SAXS data with a force field.

The characterisation of the SEI layer revealed that LiTFSI–[Py_1,4] is a relatively good ionic liquid based electrolyte for lithium batteries. However modifications in the electrolyte or a different anion might be necessary to improve the stability and composition of the SEI layer.

The substrate influence on the performance of WO₃ photoanodes was studied up to 65 °C. The photocurrent increased with temperature and the onset potential shifted to lower potentials. The best operating conditions were: 45 °C for WO₃/FTO and 55 °C for WO₃/metal; the recombination rate increased for higher temperatures.

Pyrrolic-nitrogen doped graphene: a promising and metal-free electrocatalyst with high efficiency for CO₂ reduction to formic acid.

Atomic insight into the interaction between Ti₂CO₂ nanosheet cathode and the electrolyte cations, and the calculated pseudocapacitance of Ti₂CO₂ nanosheets.

Hollow NiCo₂S₄ nanotube arrays are uniformly grown on flexible N-doped carbon foams and used as three-dimensional binder-free integrated anodes for high-performance lithium-ion batteries.

Combined quantum and classical simulations show that the graphitic or pyridinic nitrogen doping can greatly enhance the capacitance of a graphene electrode inside an aqueous electrolyte but the pyrrolic nitrogen, which is very stable in graphene, should be avoided.

The mechanism for the reduction reaction of 4-nitrophenol to 4-aminophenol in the presence of a SiO₂/Ag₂O@TiO₂ composite catalyst.

A copper metal–organic framework (Cu-MOF) provides access to Cu/CuO@TiO₂ hybrid nanocomposites which shows enhanced photoactivity for H₂ evolution from water.

Using first-principles DFT calculations, the pathway and the energy barrier of phase transition between 2H and 1T′ have been investigated for MoTe₂ and WTe₂ monolayers.

High voltage issues of the NCM cathode could be attributed predominantly to structural instabilities and unexpected negligible electrolyte oxidation.

Significantly enhanced photoelectrochemical performance was achieved over a Ta doped α-Fe₂O₃ photoanode for the modified electronic structure and the well-preserved nanorod nanostructure.

Steps act as anchoring points for water adsorption and dominate water structures on stepped platinum surfaces.

The structural and electronic properties of vertical heterostructures (MoS₂/BN/graphene) are sensitive to applied vertical electric fields and strain.

Schematic of a photoelectrochemical cell using TiO₂/RGO film as the photoanode.

Aβ_1–42 oligomers prefer to interact with Amylin_1–37 oligomers to form single layer conformations.

Surface plasmon resonance (SPR) of Ag and Au nanoparticles (spheres, rods, discs) is damped when they are located at less than 5 nm from graphene flakes or embedded in a graphene matrix.

The study of the inherent electrochemistry of layered metal chalcogenides, GaSe and GeS, was performed. In particular, their impact towards the electrochemical sensing of redox probes as well as catalysis of oxygen reduction, oxygen evolution and hydrogen evolution reactions was examined.

Ball-milling amorphization of UiO-66, MIL-140B and MIL-140C was observed to proceed by metal–ligand bond breaking, and linked to the generation of successive defects.

A series of photosensitizers for NiO-based dye-sensitized solar cells is presented.

The inclusion of solvent in metal–organic framework (MOF) materials is a highly specific form of guest–host interaction.

Magnesium corrosion and the negative difference effect have been explained by linking an iron re-deposition mechanism and electrochemical desorption reactions (Heyrovsky-type) to recent experimental results.

Ferroelectricity can lead to creation of channels for efficient transport, however it is unlikely to explain the high open-circuit voltage (V_OC), typical of high performance perovskite solar cells.

The model predicts that the precipitation rate determines the low plateau voltage and the dissolution rate limits the charging rate.