Chemistry (Scholarly Publications): Recent submissions
Now showing items 721-740 of 931
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Local chemical composition of nanophase-separated polymer brushes
(2011)Using scattering scanning nearfield infrared microscopy (s-SNIM), we have imaged the nanoscale phase separation of mixed polystyrenepoly(methyl methacrylate) (PSPMMA) brushes and investigated changes in the top layer as a ... -
Redox switching and oxygen evolution at hydrous nickel oxide films in aqueous alkaline solution
(Electrochemical Society, 2013)The redox switching reaction and the oxygen evolution reaction at multi-cycled nickel oxy-hydroxide films in aqueous alkaline solution are discussed. The hydrous oxide is considered as a porous assembly of interlinked ... -
An electrochemical impedance study of the oxygen evolution reaction at hydrous iron oxide in base
(2013)The oxygen evolution reaction at multi-cycled iron oxy-hydroxide films in aqueous alkaline solution is discussed. Steady-state Tafel plot analysis and electrochemical impedance spectroscopy have been used to elucidate ... -
PbO2: from semi-metal to transparent conducting oxide by defect chemistry control
(2013)Lead dioxide has been studied for over 150 years as a component of the lead-acid battery. Based on first-principles calculations, we predict that by tuning the concentration ofelectrons in the material, through control ... -
Computational testing of trivalent dopants in CeO2 for improved high-kappa dielectric behaviour
(2013)Due to its high dielectric constant, large band gap, and very small lattice mismatch with Si, CeO 2 has been proposed as a promising candidate high- k dielectric material. The performance of CeO 2 as a dielectric material, ... -
Reducing the chemical expansion coefficient in ceria by addition of zirconia
(2013)For thev first time, the role of isovalent Zr substitution in cerium oxide on the non-stoichiometry induced dilation (chemical expansion) was investigated. Chemical expansion was derived experimentally using HTXRD, ... -
On the possibility of p-type SnO2
(2012)SnO2 is an abundant, low cost, natively n-type, wide band gap oxide, which can achieve high conductivities due to facile donor doping. Realization of a p-type SnO2 would, however, open up many new avenues in device ... -
Charge localization increases chemical expansion in cerium-based oxides
(2012)In this work, we demonstrate the mechanism by which electronic charge localization increases the chemical expansion coefficient in two model systems, CeO 2-? and BaCeO 3-?. Using Density Functional Theory calculations, we ... -
The synthesis and characterisation of novel ferrocenyl polyphenylenes
(2012)This work describes the synthesis and characterisation of a new series of polyphenylenes with up to four ferrocenyl moieties. The synthetic route involves the preparation of a number of novel precursors. Cyclopentadienones, ... -
Scanlon and Watson reply
(American Physical Society, 2012) -
Erratum: Uncovering the complex behavior of hydrogen in Cu 2O (Physical Review Letters (2011) 108 (12))
(American Physical Society, 2011) -
The origin of the electron distribution in SnO
(2001)The origin of the electron distribution in SnO Graeme W. Watson Department of Chemistry, Trinity College, Dublin 2, Ireland ~ Received 12 September 2000; accepted 17 October 2000 ! Gradient corrected density functional ... -
Stereochemistry of post-transition metal oxides: Revision of the classical lone pair model
(2011)The chemistry of post transition metals is dominated by the group oxidation state N and a lower N-2 oxidation state, which is associated with occupation of a metal s 2 lone pair, as found in compounds of Tl(i), Pb(ii) and ... -
Band gap anomalies of the (ZnM2O4)-O-III (M-III = Co, Rh, Ir) spinels
(2011)Development of high figure-of-merit p-type transparent conducting oxides has become a global research goal. ZnM 2 IIIO 4 (M III = Co, Rh, Ir) spinels have been identified as potential p-type materials, with ZnIr 2O 4 ... -
The origin of the enhanced oxygen storage capacity of Ce1-x(Pd/Pt)(x)O-2
(2011)Doping CeO 2 with Pd or Pt increases the oxygen storage capacity (OSC) and catalytic activity of this environmentally important material. To date, however, an understanding of the mechanism underlying this improvement ... -
GGA+U description of lithium intercalation into anatase TiO2
(2010)We have used density-functional theory [generalized gradient approximation (GGA)] to study lithium intercalation at low concentration into anatase TiO 2. To describe the defect states produced by Li doping a Hubbard " +U ... -
Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles
(2010)Density functional theory calculations have been performed on stoichiometric and intrinsically defective p-type transparent conducting oxide SrCu2O2, using GGA corrected for on-site Coulombic interactions (GGA + U). Analysis ... -
Understanding conductivity anomalies in CuI -based delafossite transparent conducting oxides: Theoretical insights
(2010)The CuI -based delafossite structure, CuIM IIIO2, can accommodate a wide range of rare earth and transition metal cations on the MIII site. Substitutional doping of divalent ions for these trivalent metals is known to ... -
Hole localization in Al doped silica: A DFT+U description
(2006)Despite density functional theory (DFT) being the most widely used ab initio approach for studying the properties of oxide materials, the modeling of localized hole states in doped or defective oxides can be a challenge. ... -
A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7
(2006)The pyrochlore based bismuth stannate, Bi 2 Sn 2 O 7 , is a material with important applications in catalysis and gas sensing. The thermodynamically stable a phase has 352 atoms in the unit cell and is one of the ...
