Themed collection 2016 most accessed PCCP articles
A review of carrier thermoelectric-transport theory in organic semiconductors
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.
Rechargeable dual-metal-ion batteries for advanced energy storage
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 for photocatalysis
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.
Theory and simulation of DNA-coated colloids: a guide for rational design
Designing self-assembling materials consisting of DNA-coated colloids, requires knowledge of their interactions. We show how such interactions can be predicted.
Modelling of graphene functionalization
This perspective describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics.
Mid-infrared optical parametric oscillators and frequency combs for molecular spectroscopy
Review of mid-infrared optical parametric oscillators and frequency combs for high-resolution spectroscopy, including applications in trace gas detection and fundamental research.
Nanoparticle induced miscibility in LCST polymer blends: critically assessing the enthalpic and entropic effects
The use of polymer blends widened the possibility of creating materials with multilayered architectures.
NMR reveals the surface functionalisation of Ti3C2 MXene
1H and 19F NMR experiments have identified and quantified the internal surface terminations of Ti3C2Tx MXene.
Effect of oxygen and ozone on p-type doping of ultra-thin WSe2 and MoSe2 field effect transistors
Oxygen and ozone molecules induce p-type doping in WSe2via the charge transfer process, leading to a considerable increase in the hole conductance.
The electronic structure of iridium oxide electrodes active in water splitting
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 MoSe2 nanosheets: facile preparation and enhanced electrocatalytic activity towards the hydrogen evolution reaction
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).
Probing the energy levels of perovskite solar cells via Kelvin probe and UV ambient pressure photoemission spectroscopy
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.
Dominant factors limiting the optical gain in layered two-dimensional halide perovskite thin films
The dominant competing relaxation channels that limit biexciton build-up for population inversion curtails the optical gain in layered (C6H5C2H4NH3)2PbI4 perovskite thin films.
Stability of solution-processed MAPbI3 and FAPbI3 layers
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.
How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis
Molecular orbitals of aniline explain electrophilic substitution, whereas for nitrobenzene charge rearrangements are needed.
Charge carrier dynamics of methylammonium lead iodide: from PbI2-rich to low-dimensional broadly emitting perovskites
Broadband transient absorption spectroscopy reveals an increased carrier recombination rate constant of low-dimensional perovskites.
A comprehensive comparison of dye-sensitized NiO photocathodes for solar energy conversion
Summary of photocurrent vs. time and (inset) total theoretical H2 generated for the 7 different NiO electrodes compared in this study.
Investigations on HONO formation from photolysis of adsorbed HNO3 on quartz glass surfaces
HONO formation by photolysis of HNO3 on clean surfaces is no significant source of HONO and NOx in the atmosphere.
Fibrous polyaniline@manganese oxide nanocomposites as supercapacitor electrode materials and cathode catalysts for improved power production in microbial fuel cells
Fibrous Pani–MnO2 nanocomposites were prepared using a one-step and scalable in situ chemical oxidative polymerization method.
Bifunctional alloys for the electroreduction of CO2 and CO
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.
On the mechanism of electrochemical ammonia synthesis on the Ru catalyst
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.
A structural investigation of ionic liquid mixtures
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.
Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study
The electronic structure of black phosphorene/XT2 (X = Mo, W; T = S, Se, Te) two dimensional heterostructures is presented using the first-principles method.
Complex shaped ZnO nano- and microstructure based polymer composites: mechanically stable and environmentally friendly coatings for potential antifouling applications
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.
Thermodynamic and kinetic studies of LiNi0.5Co0.2Mn0.3O2 as a positive electrode material for Li-ion batteries using first principles
The cation ordering, thermodynamics and diffusion kinetics of LiNi0.5Co0.2Mn0.3O2 (NCM-523) are studied using multi-scale funnel approach with vdW corrections.
Deciphering conformational transitions of proteins by small angle X-ray scattering and normal mode analysis
SREFLEX employs normal mode analysis for the flexible refinement of atomic models of biological macromolecules against solution scattering data, providing insight into conformational transitions.
Bayesian inference of protein ensembles from SAXS data
A probabilistic method infers ensembles of intrinsically disordered proteins (IDPs) by combining SAXS data with a force field.
Characterisation of the solid electrolyte interface during lithiation/delithiation of germanium in an ionic liquid
The characterisation of the SEI layer revealed that LiTFSI–[Py1,4] 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.
Photoelectrochemical water splitting using WO3 photoanodes: the substrate and temperature roles
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 metal-free electrocatalyst with high efficiency and selectivity for the reduction of carbon dioxide to formic acid: a computational study
Pyrrolic-nitrogen doped graphene: a promising and metal-free electrocatalyst with high efficiency for CO2 reduction to formic acid.
Probing the electrochemical capacitance of MXene nanosheets for high-performance pseudocapacitors
Atomic insight into the interaction between Ti2CO2 nanosheet cathode and the electrolyte cations, and the calculated pseudocapacitance of Ti2CO2 nanosheets.
NiCo2S4 nanotube arrays grown on flexible nitrogen-doped carbon foams as three-dimensional binder-free integrated anodes for high-performance lithium-ion batteries
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.
Enhancing graphene capacitance by nitrogen: effects of doping configuration and concentration
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.
A two-oxide nanodiode system made of double-layered p-type Ag2O@n-type TiO2 for rapid reduction of 4-nitrophenol
The mechanism for the reduction reaction of 4-nitrophenol to 4-aminophenol in the presence of a SiO2/Ag2O@TiO2 composite catalyst.
Synthesis of MOF templated Cu/CuO@TiO2 nanocomposites for synergistic hydrogen production
A copper metal–organic framework (Cu-MOF) provides access to Cu/CuO@TiO2 hybrid nanocomposites which shows enhanced photoactivity for H2 evolution from water.
Controlling phase transition for single-layer MTe2 (M = Mo and W): modulation of the potential barrier under strain
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.
The truth about the 1st cycle Coulombic efficiency of LiNi1/3Co1/3Mn1/3O2 (NCM) cathodes
High voltage issues of the NCM cathode could be attributed predominantly to structural instabilities and unexpected negligible electrolyte oxidation.
Solution growth of Ta-doped hematite nanorods for efficient photoelectrochemical water splitting: a tradeoff between electronic structure and nanostructure evolution
Significantly enhanced photoelectrochemical performance was achieved over a Ta doped α-Fe2O3 photoanode for the modified electronic structure and the well-preserved nanorod nanostructure.
Initial stages of water solvation of stepped platinum surfaces
Steps act as anchoring points for water adsorption and dominate water structures on stepped platinum surfaces.
Electric-field and strain-tunable electronic properties of MoS2/h-BN/graphene vertical heterostructures
The structural and electronic properties of vertical heterostructures (MoS2/BN/graphene) are sensitive to applied vertical electric fields and strain.
Nanocrystalline anatase TiO2/reduced graphene oxide composite films as photoanodes for photoelectrochemical water splitting studies: the role of reduced graphene oxide
Schematic of a photoelectrochemical cell using TiO2/RGO film as the photoanode.
Amylin–Aβ oligomers at atomic resolution using molecular dynamics simulations: a link between Type 2 diabetes and Alzheimer's disease
Aβ1–42 oligomers prefer to interact with Amylin1–37 oligomers to form single layer conformations.
Surface plasmon resonance of silver and gold nanoparticles in the proximity of graphene studied using the discrete dipole approximation method
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.
Electrochemistry of layered GaSe and GeS: applications to ORR, OER and HER
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.
Connecting defects and amorphization in UiO-66 and MIL-140 metal–organic frameworks: a combined experimental and computational study
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.
Design and characterisation of bodipy sensitizers for dye-sensitized NiO solar cells
A series of photosensitizers for NiO-based dye-sensitized solar cells is presented.
Thermodynamics of solvent interaction with the metal–organic framework MOF-5
The inclusion of solvent in metal–organic framework (MOF) materials is a highly specific form of guest–host interaction.
The effect of iron re-deposition on the corrosion of impurity-containing magnesium
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.
Can ferroelectric polarization explain the high performance of hybrid halide perovskite solar cells?
Ferroelectricity can lead to creation of channels for efficient transport, however it is unlikely to explain the high open-circuit voltage (VOC), typical of high performance perovskite solar cells.
A zero dimensional model of lithium–sulfur batteries during charge and discharge
The model predicts that the precipitation rate determines the low plateau voltage and the dissolution rate limits the charging rate.
About this collection
This web collection highlights the top 50 most downloaded articles published in PCCP in 2016. Congratulations to all of the authors whose articles have been featured.