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Themed collection 2016 most accessed PCCP articles

50 items
Perspective

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.

Graphical abstract: A review of carrier thermoelectric-transport theory in organic semiconductors
From the themed collection: 2016 most accessed PCCP articles
Perspective

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.

Graphical abstract: Rechargeable dual-metal-ion batteries for advanced energy storage
From the themed collection: 2016 most accessed PCCP articles
Perspective

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.

Graphical abstract: Metal–organic frameworks for photocatalysis
From the themed collection: 2016 most accessed PCCP articles
Open Access Perspective

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.

Graphical abstract: Theory and simulation of DNA-coated colloids: a guide for rational design
From the themed collection: 2016 most accessed PCCP articles
Open Access Perspective

Modelling of graphene functionalization

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

Graphical abstract: Modelling of graphene functionalization
From the themed collection: 2016 most accessed PCCP articles
Perspective

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.

Graphical abstract: Mid-infrared optical parametric oscillators and frequency combs for molecular spectroscopy
From the themed collection: 2016 most accessed PCCP articles
Open Access Perspective

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.

Graphical abstract: Nanoparticle induced miscibility in LCST polymer blends: critically assessing the enthalpic and entropic effects
From the themed collection: 2016 most accessed PCCP articles
Open Access Communication

NMR reveals the surface functionalisation of Ti3C2 MXene

1H and 19F NMR experiments have identified and quantified the internal surface terminations of Ti3C2Tx MXene.

Graphical abstract: NMR reveals the surface functionalisation of Ti3C2 MXene
From the themed collection: 2016 most accessed PCCP articles
Communication

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.

Graphical abstract: Effect of oxygen and ozone on p-type doping of ultra-thin WSe2 and MoSe2 field effect transistors
From the themed collection: 2016 most accessed PCCP articles
Open Access Communication

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.

Graphical abstract: The electronic structure of iridium oxide electrodes active in water splitting
From the themed collection: 2016 most accessed PCCP articles
Communication

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).

Graphical abstract: Ultra-thin and porous MoSe2 nanosheets: facile preparation and enhanced electrocatalytic activity towards the hydrogen evolution reaction
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Probing the energy levels of perovskite solar cells via Kelvin probe and UV ambient pressure photoemission spectroscopy
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Dominant factors limiting the optical gain in layered two-dimensional halide perovskite thin films
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Stability of solution-processed MAPbI3 and FAPbI3 layers
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Charge carrier dynamics of methylammonium lead iodide: from PbI2-rich to low-dimensional broadly emitting perovskites
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: A comprehensive comparison of dye-sensitized NiO photocathodes for solar energy conversion
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Investigations on HONO formation from photolysis of adsorbed HNO3 on quartz glass surfaces
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Fibrous polyaniline@manganese oxide nanocomposites as supercapacitor electrode materials and cathode catalysts for improved power production in microbial fuel cells
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Bifunctional alloys for the electroreduction of CO2 and CO
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: On the mechanism of electrochemical ammonia synthesis on the Ru catalyst
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: A structural investigation of ionic liquid mixtures
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Complex shaped ZnO nano- and microstructure based polymer composites: mechanically stable and environmentally friendly coatings for potential antifouling applications
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Thermodynamic and kinetic studies of LiNi0.5Co0.2Mn0.3O2 as a positive electrode material for Li-ion batteries using first principles
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Deciphering conformational transitions of proteins by small angle X-ray scattering and normal mode analysis
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Bayesian inference of protein ensembles from SAXS data
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Characterisation of the solid electrolyte interface during lithiation/delithiation of germanium in an ionic liquid
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Photoelectrochemical water splitting using WO3 photoanodes: the substrate and temperature roles
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: 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
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Probing the electrochemical capacitance of MXene nanosheets for high-performance pseudocapacitors
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: NiCo2S4 nanotube arrays grown on flexible nitrogen-doped carbon foams as three-dimensional binder-free integrated anodes for high-performance lithium-ion batteries
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Enhancing graphene capacitance by nitrogen: effects of doping configuration and concentration
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: A two-oxide nanodiode system made of double-layered p-type Ag2O@n-type TiO2 for rapid reduction of 4-nitrophenol
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Synthesis of MOF templated Cu/CuO@TiO2 nanocomposites for synergistic hydrogen production
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Controlling phase transition for single-layer MTe2 (M = Mo and W): modulation of the potential barrier under strain
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: The truth about the 1st cycle Coulombic efficiency of LiNi1/3Co1/3Mn1/3O2 (NCM) cathodes
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Solution growth of Ta-doped hematite nanorods for efficient photoelectrochemical water splitting: a tradeoff between electronic structure and nanostructure evolution
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Initial stages of water solvation of stepped platinum surfaces
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Electric-field and strain-tunable electronic properties of MoS2/h-BN/graphene vertical heterostructures
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Nanocrystalline anatase TiO2/reduced graphene oxide composite films as photoanodes for photoelectrochemical water splitting studies: the role of reduced graphene oxide
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

Amylin–Aβ oligomers at atomic resolution using molecular dynamics simulations: a link between Type 2 diabetes and Alzheimer's disease

1–42 oligomers prefer to interact with Amylin1–37 oligomers to form single layer conformations.

Graphical abstract: Amylin–Aβ oligomers at atomic resolution using molecular dynamics simulations: a link between Type 2 diabetes and Alzheimer's disease
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Surface plasmon resonance of silver and gold nanoparticles in the proximity of graphene studied using the discrete dipole approximation method
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Electrochemistry of layered GaSe and GeS: applications to ORR, OER and HER
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Connecting defects and amorphization in UiO-66 and MIL-140 metal–organic frameworks: a combined experimental and computational study
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Design and characterisation of bodipy sensitizers for dye-sensitized NiO solar cells
From the themed collection: 2016 most accessed PCCP articles
Paper

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.

Graphical abstract: Thermodynamics of solvent interaction with the metal–organic framework MOF-5
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: The effect of iron re-deposition on the corrosion of impurity-containing magnesium
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: Can ferroelectric polarization explain the high performance of hybrid halide perovskite solar cells?
From the themed collection: 2016 most accessed PCCP articles
Open Access Paper

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.

Graphical abstract: A zero dimensional model of lithium–sulfur batteries during charge and discharge
From the themed collection: 2016 most accessed PCCP articles
50 items

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.

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