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The oxidation of sulfur(IV) by reaction with iron(III): a critical review and data analysis

24-Jan-2018 | Peter Warneck, Physical Chemistry Chemical Physics, 2018

The dependences on ionic strength of the hydrolysis constants of Fe3+ and of the first dissociation constant of sulfurous acid are briefly reviewed. The data are needed to derive from apparent stability constants reported in the literature the stability constants for the three iron–sulfito ...


On the H2 interactions with transition metal adatoms supported on graphene: a systematic density functional study

24-Jan-2018 | Montserrat Manadé; Francesc Viñes; Adrià Gil; Francesc Illas, Physical Chemistry Chemical Physics, 2018

The attachment of H2 to the full set of transition metal (TM) adatoms supported on graphene is studied by using density functional theory. Methodology validation calculations on the interactions of H2 with benzene and graphene show that any of the vdW corrections under study, the Grimme D2, D3, ...


Efficient interfacial charge transfer through plasmon sensitized Ag@Bi2O3 hierarchical photoanodes for photoelectrocatalytic degradation of chlorinated phenols

24-Jan-2018 | Neerugatti KrishnaRao Eswar; Sangeeta Adhikari; Praveen C. Ramamurthy; Giridhar Madras, Physical Chemistry Chemical Physics, 2018

The present work demonstrates an extremely proficient and robust study of efficient interfacial charge transfer through plasmonic Ag decorated Bi2O3 hierarchical photoanodes for the photoelectrochemical treatment of chlorinated phenols. Unique 2D flake-like Bi2O3 hierarchical nanostructures were ...


Central-metal effect on intramolecular vibrational energy transfer of M(CO)5Br (M = Mn, Re) probed by two-dimensional infrared spectroscopy

24-Jan-2018 | Fan Yang; Xueqian Dong; Minjun Feng; Juan Zhao; Jianping Wang, Physical Chemistry Chemical Physics, 2018

Vibrational energy transfer in transition metal complexes with flexible structures in condensed phases is of central importance to catalytical chemistry processes. In this work, two molecules with different metal atoms, M(CO)5Br (where M = Mn, Re), were used as model systems, and their axial and ...


A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis

24-Jan-2018 | linan zhang; Shaama Mallikarjun Sharada; Aayush R. Singh; Brian Andrew Rohr; Yanjing Su; Lijie Qiao; Jens Kehlet N&# ..., Physical Chemistry Chemical Physics, 2018

Ammonia synthesis is one of the most studied reactions in heterogeneous catalysis. To date, however, electrochemical N2 reduction in aqueous systems has proven to be extremely difficult, mainly due to the competing hydrogen evolution reaction (HER). Recently, it has been shown that transition ...


Quantitative biosensor detection by chemically exchanging hyperpolarized 129Xe

24-Jan-2018 | S. Korchak; T. Riemer; W. Kilian; L. Mitschang, Physical Chemistry Chemical Physics, 2018

Chemical sensors informing about their local environment are of widespread use for chemical analysis. A thorough understanding of the sensor signaling is fundamental to data analysis and interpretation, and a requirement for technological applications. Here, sensors explored for the recognition ...


Detecting reactive islands using Lagrangian descriptors and the relevance to transition path sampling

24-Jan-2018 | Srihari Keshavamurthy; Sarbani Patra, Physical Chemistry Chemical Physics, 2018

It has been known for sometime now that isomerization reactions, classically, are mediated by phase space structures called as reactive islands (RI). The RIs provide one possible route to correct for the nonstatistical effects in the reaction dynamics. In this work we map out the reactive islands ...


Effects of particle size and annealing on plasmon-induced charge separation at self-assembled gold nanoparticle arrays

24-Jan-2018 | Kun-Che Kao; Hiroyasu Nishi; Tetsu Tatsuma, Physical Chemistry Chemical Physics, 2018

Two-dimensional periodic Au nanoparticle arrays were constructed on TiO2 thin films by a micelle lithography method and seed-mediated photoelectrochemical growth. Their adjustable interparticle distance allows investigation of a particle size effect on plasmon-induced charge separation (PICS) ...


A DFT study of the adsorption of short peptides on Mg and Mg-based alloy surfaces

24-Jan-2018 | Zhe Fang; Jianfeng Wang; Shijie Zhu; Xiaofan Yang; Yu Jia; Qiang Sun; Shaokang Guan, Physical Chemistry Chemical Physics, 2018

Adsorption of short peptides, including three dipeptides: arginine–glycine (Arg–Gly), glycine–aspartic acid (Gly–Asp), arginine–aspartic acid (Arg–Asp), and one tripeptide arginine–glycine–aspartic acid (RGD), on the surfaces of Mg and Mg alloys (Mg–Zn, Mg–Y, and Mg–Nd), was studied using the ...


Solvent Control of Charge Transfer Excited State Relaxation Pathways in [Fe(2,2’-bipyridine)(CN)4]2-

24-Jan-2018 | Kasper Skov Kjær; Kristjan Kunnus; Tobias C. B. Harlang; Tim Brandt van Driel; Kathryn Ledbetter; Robert Hartso ..., Physical Chemistry Chemical Physics, 2018

The excited state dynamics of solvated [Fe(bpy)(CN)4]2-, where bpy = 2,2’-bipyridine, show significant sensitivity to the solvent Lewis acidity. Using a combination of optical absorption and X-ray emission transient spectroscopies, we have previously shown that the metal to ligand charge transfer ...


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