A new perspective on the electron transfer: recovering the Butler–Volmer equation in non-equilibrium thermodynamics (Englisch)

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In: Physical Chemistry Chemical Physics   ;  18 ,  36  ;  24966-24983  ;  2016

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Electron transfer reactions are commonly described by the phenomenological Butler–Volmer equation which has its origin in kinetic theories. The Butler–Volmer equation relates interfacial reaction rates to bulk quantities like the electrostatic potential and electrolyte concentrations. Although the general structure of the equation is well accepted, for modern electrochemical systems like batteries and fuel cells there is still intensive discussion about the specific dependencies of the coefficients. A general guideline for the derivation of Butler–Volmer type equations is missing in the literature. We derive very general relations of Butler–Volmer structure which are based on a rigorous non-equilibrium thermodynamic model and allow for adaption to a wide variety of electrochemical systems. We discuss the application of the new thermodynamic approach to different scenarios like the classical electron transfer reactions at metal electrodes and the intercalation process in lithium–iron–phosphate electrodes. Furthermore we show that under appropriate conditions also adsorption processes can lead to Butler–Volmer equations. We illustrate the application of our theory by a strongly simplified example of electroplating.

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Front cover
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Contents list
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The 3D [(Cu2Br2){m-EtS(CH2)4SEt}]n material: a rare example of a coordination polymer exhibiting triplet-triplet annihilation
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24931
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24937
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24954
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Tuning the structure and mechanical property of polymer nanocomposites by employing anisotropic nanoparticles as netpoints
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Wang, Lingxuan / Zu, Lily | 2016
25257
Thermal decomposition of sodium amide, NaNH2, and sodium amide hydroxide composites, NaNH2-NaOHElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01604a
Jepsen, Lars H / Wang, Peikun / Wu, Guotao / Xiong, Zhitao / Besenbacher, Flemming / Chen, Ping / Jensen, Torben R | 2016
25257
Thermal decomposition of sodium amide, NaNH2, and sodium amide hydroxide composites, NaNH2–NaOH
Jepsen, Lars H. / Wang, Peikun / Wu, Guotao / Xiong, Zhitao / Besenbacher, Flemming / Chen, Ping / Jensen, Torben R. | 2016
25265
Nonresonant electronic transitions induced by vibrational motion in light-induced potentials
Sampedro, Pablo / Chang, Bo Y. / Sola, Ignacio R. | 2016
25271
Distinction of electron pathways at titanium oxide/liquid interfaces in photocatalytic processes and co-catalyst effects
Kuwahara, Shota / Katayama, Kenji | 2016
25271
Distinction of electron pathways at titanium oxide/liquid interfaces in photocatalytic processes and co-catalyst effectsElectronic supplementary information (ESI) available: Fitting examples, TA responses, and grading spacing dependence. See DOI: 10.1039/c6cp04016k
Kuwahara, Shota / Katayama, Kenji | 2016
25277
Coronene-based metal–organic framework: a theoretical exploration
Chakravarty, Chandrima / Mandal, Bikash / Sarkar, Pranab | 2016
25284
Rapid acquisition of wideline MAS solid-state NMR spectra with fast MAS, proton detection, and dipolar HMQC pulse sequences
Rossini, Aaron J. / Hanrahan, Michael P. / Thuo, Martin | 2016
25284
Rapid acquisition of wideline MAS solid-state NMR spectra with fast MAS, proton detection, and dipolar HMQC pulse sequencesElectronic supplementary information (ESI) available: Additional solid-state NMR spectra and numerical simulations of solid-state NMR experiments is available. See DOI: 10.1039/c6cp04279a
Rossini, Aaron J / Hanrahan, Michael P / Thuo, Martin | 2016
25296
First-principles assessment of CO2 capture mechanisms in aqueous piperazine solution
Stowe, Haley M. / Paek, Eunsu / Hwang, Gyeong S. | 2016
25308
Deciphering the cryptic role of a catalytic electron in a photochemical bond dissociation using excited state aromaticity markers
Banerjee, Ambar / Halder, Debabrata / Ganguly, Gaurab / Paul, Ankan | 2016
25315
Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids
Otero, Nicolá / El-kelany, Khaled E. / Pouchan, Claude / Rérat, Michel / Karamanis, Panaghioti | 2016
25315
Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybridsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04502b
Otero, Nicolás / El-kelany, Khaled E / Pouchan, Claude / Rérat, Michel / Karamanis, Panaghiotis | 2016
25329
Characterization of step-edge barrier crossing of para-sexiphenyl on the ZnO (101&cmb.macr;0) surface
Palczynski, Karol / Herrmann, Philipp / Heimel, Georg / Dzubiella, Joachim | 2016
25329
Characterization of step-edge barrier crossing of para-sexiphenyl on the ZnO (101&cmb.macr;0) surfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05251g
Palczynski, Karol / Herrmann, Philipp / Heimel, Georg / Dzubiella, Joachim | 2016
25342
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies
Macchiagodena, Marina / Mancini, Giordano / Pagliai, Marco / Barone, Vincenzo | 2016
25342
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studiesElectronic supplementary information (ESI) available: Force fields for formamide, N-methylformamide and N,N-dimethylformamide. Cluster analysis. Autocorrelation functions. Comparison between rigid and flexible formamide models. Atomic charges and VS positions for water solution simulations. See DOI: 10.1039/c6cp04666e
Macchiagodena, Marina / Mancini, Giordano / Pagliai, Marco / Barone, Vincenzo | 2016
25355
Water dissociation on MnO(1 × 1)/Ag(100)
Arble, Chri / Tong, Xiao / Giordano, Livia / Ferrari, Anna Maria / Newberg, John T. | 2016
25355
Water dissociation on MnO(1 x 1)/Ag(100)
Arble, C. / Tong, X. / Giordano, L. / Ferrari, A. / Newberg, J. | 2016
25355
Water dissociation on MnO(1 × 1)/Ag(100)Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04115a
Arble, Chris / Tong, Xiao / Giordano, Livia / Ferrari, Anna Maria / Newberg, John T | 2016
25364
Nanoshaping field emitters from glassy carbon sheets: a new functionality induced by H-plasma etching
Gay, S. / Orlanducci, S. / Passeri, D. / Rossi, M. / Terranova, M. L. | 2016
25364
Nanoshaping field emitters from glassy carbon sheets: a new functionality induced by H-plasma etchingElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03606f
Gay, S / Orlanducci, S / Passeri, D / Rossi, M / Terranova, M. L | 2016
25373
Generation of highly reactive oxygen species on metal-supported MgO(100) thin films
Song, Zhenjun / Fan, Jing / Shan, Yueyue / Ng, Alan Man Ching / Xu, Hu | 2016
25373
Generation of highly reactive oxygen species on metal-supported MgO(100) thin filmsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03236b
Song, Zhenjun / Fan, Jing / Shan, Yueyue / Ng, Alan Man Ching / Xu, Hu | 2016
25380
The flow patterning capability of localized natural convection
Huang, Ling-Ting / Chao, Ling | 2016
25388
A multifunctional material of two-dimensional g-C4N3/graphene bilayer
Cui, Jie / Liang, Shuhua / Zhang, Jianmin | 2016
25388
A multifunctional material of two-dimensional g-C4N3/graphene bilayerElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03946d
Cui, Jie / Liang, Shuhua / Zhang, Jianmin | 2016
25394
A robust salt-tolerant superoleophobic aerogel inspired by seaweed for efficient oil–water separation in marine environments
Li, Yuqi / Zhang, Hui / Fan, Mizi / Zhuang, Jiandong / Chen, Lihui | 2016
25401
Ultra-weak interlayer coupling in two-dimensional gallium selenide
Longuinhos, R. / Ribeiro-Soares, J. | 2016
25409
Observation of nanotwinning and room temperature ferromagnetism in sub-5 nm BiFeO3 nanoparticles: a combined experimental and theoretical study
Shirolkar, Mandar M. / Dong, Xiaolei / Li, Jieni / Yin, Shiliu / Li, Ming / Wang, Haiqian | 2016
25421
Shedding light on the mechanism of asymmetric track etching: an interplay between latent track structure, etchant diffusion and osmotic flow
Apel, Pavel Y. / Bashevoy, Valery V. / Blonskaya, Irina V. / Lizunov, Nikolay E. / Orelovitch, Oleg L. / Trautmann, Christina | 2016
25421
Shedding light on the mechanism of asymmetric track etching: an interplay between latent track structure, etchant diffusion and osmotic flowElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05465j
Apel, Pavel Y / Bashevoy, Valery V / Blonskaya, Irina V / Lizunov, Nikolay E / Orelovitch, Oleg L / Trautmann, Christina | 2016
25434
Unraveling the sub-nanoscopic structure at interphase in a poly(vinyl alcohol)-MOF nanocomposite, and its role in thermo-mechanical propertiesElectronic supplementary information (ESI) available: (i) SEM micrographs and SEM-EDX spectra of the surface of PVA and the nanocomposite films, (ii) FTIR of the PVA and the nanocomposite films, (iii) discrete component analysis results of PALS spectra. See DOI: 10.1039/c6cp04872b
Sharma, S. K / Sudarshan, K / Pujari, P. K | 2016
25434
Unraveling the sub-nanoscopic structure at interphase in a poly(vinyl alcohol)–MOF nanocomposite, and its role in thermo-mechanical properties
Sharma, S. K. / Sudarshan, K. / Pujari, P. K. | 2016
25443
Probing ligand-induced modulation of metallic states in small gold nanoparticles using conduction electron spin resonance
Cirri, Anthony / Silakov, Alexey / Jensen, Lasse / Lear, Benjamin J. | 2016
25443
Probing ligand-induced modulation of metallic states in small gold nanoparticles using conduction electron spin resonanceElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02205g
Cirri, Anthony / Silakov, Alexey / Jensen, Lasse / Lear, Benjamin J | 2016
25452
A new insight into π-π stacking involving remarkable orbital interactionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05485d
Zhao, Rundong / Zhang, Rui-Qin | 2016
25452
A new insight into p-p stacking involving remarkable orbital interactions
Zhao, R. / Zhang, R. Q. | 2016
25452
A new insight into π–π stacking involving remarkable orbital interactions
Zhao, Rundong / Zhang, Rui-Qin | 2016
25458
Enhanced low-temperature ionic conductivity via different Li+ solvated clusters in organic solvent/ionic liquid mixed electrolytesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04766a
Aguilera, Luis / Scheers, Johan / Matic, Aleksandar | 2016
25458
Enhanced low-temperature ionic conductivity via different Li+ solvated clusters in organic solvent/ionic liquid mixed electrolytes
Aguilera, Lui / Scheers, Johan / Matic, Aleksandar | 2016
25465
Computational insights into the destabilization of α-helical conformations formed by leucine zipper peptides in response to temperature
Xu, Xiejun / Xiao, Xingqing / Xu, Shouhong / Liu, Honglai | 2016
25465
Computational insights into the destabilization of a-helical conformations formed by leucine zipper peptides in response to temperature
Xu, X. / Xiao, X. / Xu, S. / Liu, H. | 2016
25465
Computational insights into the destabilization of α-helical conformations formed by leucine zipper peptides in response to temperatureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05145f
Xu, Xiejun / Xiao, Xingqing / Xu, Shouhong / Liu, Honglai | 2016
25474
The impact of environment and resonance effects on the site of protonation of aminobenzoic acid derivatives
Seo, Jongcheol / Warnke, Stephan / Gewinner, Sandy / Schöllkopf, Wieland / Bowers, Michael T. / Pagel, Kevin / von Helden, Gert | 2016
25474
The impact of environment and resonance effects on the site of protonation of aminobenzoic acid derivativesElectronic supplementary information (ESI) available: Time-of-flight mass spectra of samples, optimized geometries of molecular ions. See DOI: 10.1039/c6cp04941a
Seo, Jongcheol / Warnke, Stephan / Gewinner, Sandy / Schöllkopf, Wieland / Bowers, Michael T / Pagel, Kevin / von Helden, Gert | 2016
25483
The effect of halide and iodate anions on the hydrogen-bonding network of water in aqueous nanodrops
Chakrabarty, Satrajit / Williams, Evan R. | 2016
25491
Directional dependence of the electronic and transport properties of 2D borophene and borophane
Padilha, José Eduardo / Miwa, Roberto Hiroki / Fazzio, Adalberto | 2016
25497
pH-Responsive drug release and NIR-triggered singlet oxygen generation based on a multifunctional core–shell–shell structure
Han, Renlu / Yi, Haopeng / Shi, Junhui / Liu, Zongjun / Wang, Hao / Hou, Yafei / Wang, You | 2016
25504
Towards understanding the kinetic behaviour and limitations in photo-induced copper(i) catalyzed azide–alkyne cycloaddition (CuAAC) reactions
El-Zaatari, Bassil M. / Shete, Abhishek U. / Adzima, Brian J. / Kloxin, Christopher J. | 2016
25512
Conformation-specific spectroscopy of capped, gas-phase Aib oligomers: tests of the Aib residue as a 310-helix former
Gord, Joseph R. / Hewett, Daniel M. / Hernandez-Castillo, Alicia O. / Blodgett, Karl N. / Rotondaro, Matthew C. / Varuolo, Adalgisa / Kubasik, Matthew A. / Zwier, Timothy S. | 2016
25512
Conformation-specific spectroscopy of capped, gas-phase Aib oligomers: tests of the Aib residue as a 310-helix formerElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04909e
Gord, Joseph R / Hewett, Daniel M / Hernandez-Castillo, Alicia O / Blodgett, Karl N / Rotondaro, Matthew C / Varuolo, Adalgisa / Kubasik, Matthew A / Zwier, Timothy S | 2016
25528
Do group 1 metal salts form deep eutectic solvents?
Abbott, A. P. / D'Agostino, C. / Davis, S. J. / Gladden, L. F. / Mantle, M. D. | 2016
25528
Do group 1 metal salts form deep eutectic solvents?Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05880a
Abbott, A. P / D'Agostino, C / Davis, S. J / Gladden, L. F / Mantle, M. D | 2016
25538
Vapour adsorption kinetics: statistical rate theory and zeta adsorption isotherm approach
Zandavi, Seyed Hadi / Ward, C. A. | 2016
25546
Structure-dependent vibrational dynamics of Mg(BH4)2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations
Dimitrievska, Mirjana / White, James L. / Zhou, Wei / Stavila, Vitalie / Klebanoff, Leonard E. / Udovic, Terrence J. | 2016
25546
Structure-dependent vibrational dynamics of Mg(BH4)2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04469g
Dimitrievska, Mirjana / White, James L / Zhou, Wei / Stavila, Vitalie / Klebanoff, Leonard E / Udovic, Terrence J | 2016
25553
Fluorinated photopolymer waveguide thermo-optic switches with loss-compensation function based on erbium-containing cladding structure
Zheng, Yang / Chen, Changming / Wang, Jihou / Shi, Zuosen / Cai, Zhenzhen / Sun, Xiaoqiang / Wang, Fei / Cui, Zhanchen / Zhang, Daming | 2016
25560
Water adsorption and O-defect formation on Fe2O3(0001) surfaces
Ovcharenko, Roman / Voloshina, Elena / Sauer, Joachim | 2016
25569
Proton transfer in acetaldehyde–water clusters mediated by a single water molecule
Kostko, Oleg / Troy, Tyler P. / Bandyopadhyay, Biswajit / Ahmed, Musahid | 2016
25569
Proton transfer in acetaldehyde-water clusters mediated by a single water moleculeElectronic supplementary information (ESI) available: Geometries and energetics of all considered in the paper clusters; optimized Cartesian coordinates of the clusters. See DOI: 10.1039/c6cp04916h
Kostko, Oleg / Troy, Tyler P / Bandyopadhyay, Biswajit / Ahmed, Musahid | 2016
25574
Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study
Chibani, Siwar / Chebbi, Mouheb / Lebègue, Sébastien / Cantrel, Laurent / Badawi, Michael | 2016
25574
Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05015h
Chibani, Siwar / Chebbi, Mouheb / Lebègue, Sébastien / Cantrel, Laurent / Badawi, Michael | 2016
25582
How do random superficial defects influence the electro-oxidation of glycerol on Pt(111) surfaces?
Fernández, Pablo S. / Tereshchuk, Polina / Angelucci, Camilo A. / Gomes, Janaina F. / Garcia, Amanda C. / Martins, Cauê A. / Camara, Giuseppe A. / Martins, María E. / Da Silva, Juarez L. F. / Tremiliosi-Filho, Germano | 2016
25582
How do random superficial defects influence the electro-oxidation of glycerol on Pt(111) surfaces?Electronic supplementary information (ESI) available: (i) Details about the generation of defects and the CVg in the presence of GlOH for all the electrodes studied here; (ii) a comparison of the FTIR spectra obtained with the same surfaces and ATR spectra of some GlOH oxidation products and (iii) detailed information about all the systems studied by DFT. We also include two sections entitled: "The role of the vdW interaction" and "The work function change". See DOI: 10.1039/c6cp04768h
Fernández, Pablo S / Tereshchuk, Polina / Angelucci, Camilo A / Gomes, Janaina F / Garcia, Amanda C / Martins, Cauê A / Camara, Giuseppe A / Martins, María E / Da Silva, Juarez L. F / Tremiliosi-Filho, Germano | 2016
25592
Flow-driven control of calcium carbonate precipitation patterns in a confined geometry
Schuszter, Gábor / Brau, Fabian / De Wit, A. | 2016
25609
Electric-field-induced lamellar to hexagonally perforated lamellar transition in diblock copolymer thin films: kinetic pathways
Mukherjee, Arnab / Ankit, Kumar / Reiter, Andrea / Selzer, Michael / Nestler, Britta | 2016
25621
The origin of cooperative solubilisation by hydrotropes
Shimizu, Seishi / Matubayasi, Nobuyuki | 2016
25629
Strong 1D localization and highly anisotropic electron–hole masses in heavy-halogen functionalized graphenes
Marsoner Steinkasserer, Lukas Eugen / Zarantonello, Alessandra / Paulus, Beate | 2016
25637
Photoinduced water splitting in pyridine water clusters
Esteves-López, Natalia / Coussan, Stephane / Dedonder-Lardeux, Claude / Jouvet, Christophe | 2016
25637
Photoinduced water splitting in pyridine water clustersElectronic supplementary information (ESI) available: Table S1: calculated vertical transition energies for PyH&z.rad; in C2v symmetry. Fig. S1: action spectra of Py-H2O, the pump laser is scanned and the detection is set on the Py-H2O+ mass (lower trace), or on the PyH+ mass with the probe laser at 225 nm (upper trace). Fig. S2: mass spectra obtained for pyridine without water through a one-color two-photon excitation/ionization scheme. Fig. S3: comparison between mass spectra obtained with the pump/probe scheme in an expansion with and without water. Fig. S4: excitation/action spectra of the species in the jet: homodimer, Py-H2O and Py one-color two-photon ionization spectra and pump/probe (225 nm) PyH&z.rad; and dPyD&z.rad; action spectra. See DOI: 10.1039/c6cp04398d
Esteves-López, Natalia / Coussan, Stephane / Dedonder-Lardeux, Claude / Jouvet, Christophe | 2016
25645
Rational selection of amorphous or crystalline V2O5 cathode for sodium-ion batteries
Liu, Shikun / Tong, Zhongqiu / Zhao, Jiupeng / Liu, Xusong / wang, Jing / Ma, Xiaoxuan / Chi, Caixia / Yang, Yu / Liu, Xiaoxu / Li, Yao | 2016
25645
Rational selection of amorphous or crystalline V2O5 cathode for sodium-ion batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04064k
Liu, Shikun / Tong, Zhongqiu / Zhao, Jiupeng / Liu, Xusong / wang, Jing / Ma, Xiaoxuan / Chi, Caixia / Yang, Yu / Liu, Xiaoxu / Li, Yao | 2016
25655
Evidence of spin-temperature in dynamic nuclear polarization: an exact computation of the EPR spectrum
Caracciolo, Filippo / Filibian, Marta / Carretta, Pietro / Rosso, Alberto / De Luca, Andrea | 2016
25663
Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes
Correa, Julian David / Florez, Elizabeth / Mora-Ramos, Miguel Eduardo | 2016
25671
Electron transport via a soluble photochromic photoreceptorElectronic supplementary information (ESI) available: Details of protein monolayer characterization, infrared absorption spectroscopy, temperature dependent current-voltage characteristics and electrostatic surface mapping of protein monomer are available. See DOI: 10.1039/c6cp05011e
Mukhopadhyay, Sabyasachi / Gärtner, Wolfgang / Cahen, David / Pecht, Israel / Sheves, Mordechai | 2016
25671
Electron transport via a soluble photochromic photoreceptor
Mukhopadhyay, Sabyasachi / Gärtner, Wolfgang / Cahen, David / Pecht, Israel / Sheves, Mordechai | 2016
25676
Phase transition in crown-jewel structured Au–Ir nanoalloys with different shapes: a molecular dynamics study
Akbarzadeh, Hamed / Abbaspour, Mohsen / Mehrjouei, Esmat | 2016
25687
Hydrogen evolution from water using Mo–oxide clusters in the gas phase: DFT modeling of a complete catalytic cycle using a Mo2O4−/Mo2O5− cluster couple
Ray, Manisha / Saha, Arjun / Raghavachari, Krishnan | 2016
25693
Pt38 cluster on OH- and COOH-functionalised graphene as a model for Pt/C-catalysts
Matsutsu, M. / Petersen, M. A. / van Steen, E. | 2016
25705
Relative extent of double and single Auger decay in molecules containing C, N and O atoms
Roos, A. Hult / Eland, J. H. D. / Andersson, J. / Zagorodskikh, S. / Singh, R. / Squibb, R. J. / Feifel, R. | 2016
25711
Understanding the effect of an in situ generated and integrated spinel phase on a layered Li-rich cathode material using a non-stoichiometric strategy
Zhang, Jicheng / Gao, Rui / Sun, Limei / Li, Zhengyao / Zhang, Heng / Hu, Zhongbo / Liu, Xiangfeng | 2016
25721
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
Cárdenas, Carlo / Heidar-Zadeh, Farnaz / Ayers, Paul W. | 2016
25721
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic seriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04533b
Cárdenas, Carlos / Heidar-Zadeh, Farnaz / Ayers, Paul W | 2016
25735
Self-assembly of like-charged nanoparticles into Voronoi diagrams
Zámbó, Dániel / Suzuno, Kohta / Pothorszky, Szilárd / Bárdfalvy, Dóra / Holló, Gábor / Nakanishi, Hideyuki / Wang, Dawei / Ueyama, Daishin / Deák, Andrá / Lagzi, István | 2016
25741
Solid–liquid equilibria of binary mixtures of fluorinated ionic liquids
Teles, Ana Rita R. / Correia, Helga / Maximo, Guilherme J. / Rebelo, Luís P. N. / Freire, Mara G. / Pereiro, Ana B. / Coutinho, João A. P. | 2016
25751
Relativistic effects on the aromaticity of the halogenated benzenes: C6X6, X = H, F, Cl, Br, I, At
Ramírez-Tagle, Rodrigo / Alvarado-Soto, Leonor / Villavicencio-Wastavino, André / Alvarez-Thon, Lui | 2016
25756
Infrared spectra and band strengths of CH3SH, an interstellar molecule
Hudson, R. L. | 2016
25764
Correction: Low-field thermal mixing in [1-13C] pyruvic acid for brute-force hyperpolarization
Peat, David T. / Hirsch, Matthew L. / Gadian, David G. / Horsewill, Anthony J. / Owers-Bradley, John R. / Kempf, James G. | 2016
25765
Inside back cover
| 2016
25766
Back cover
| 2016
pH-Responsive drug release and NIR-triggered singlet oxygen generation based on a multifunctional core-shell-shell structureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05308d
Han, Renlu / Yi, Haopeng / Shi, Junhui / Liu, Zongjun / Wang, Hao / Hou, Yafei / Wang, You | 2016
Flow-driven control of calcium carbonate precipitation patterns in a confined geometryElectronic supplementary information (ESI) available: Description of solution properties (S1); ion activity products and solubility products (S2); detailed image analysis (S3). See DOI: 10.1039/c6cp05067k
Schuszter, Gábor / Brau, Fabian / De Wit, A | 2016
Pt38 cluster on OH- and COOH-functionalised graphene as a model for Pt/C-catalystsElectronic supplementary information (ESI) available: Detailed description and geometries of investigated structures on the various supports. Comparison of bond lengths calculated with the PW91 and vdW-OptPBE functionals. Further electronic characterization of investigate structures. See DOI: 10.1039/c6cp04111f
Matsutsu, M / Petersen, M. A / van Steen, E | 2016
An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03073d
Qu, Chen / Bowman, Joel M | 2016
In situ S-K XANES study of polymer electrolyte fuel cells: changes in the chemical states of sulfonic groups depending on humidityElectronic supplementary information (ESI) available: X-Ray irradiation induced decomposition of the sulfonic group of Nafion, the simulated S-K XANES spectra of the standard samples, cyclic voltammetry curves under each condition, curve-fitting analyses and thermal effects on the XANES spectra. See DOI: 10.1039/c6cp04052g
Isegawa, Kazuhisa / Nagami, Tetsuo / Jomori, Shinji / Yoshida, Masaaki / Kondoh, Hiroshi | 2016
A robust salt-tolerant superoleophobic aerogel inspired by seaweed for efficient oilwater separation in marine environmentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04284h
Li, Yuqi / Zhang, Hui / Fan, Mizi / Zhuang, Jiandong / Chen, Lihui | 2016
Solid-liquid equilibria of binary mixtures of fluorinated ionic liquidsElectronic supplementary information (ESI) available: Tamman's plots, X-ray diffractograms and experimental data of dynamic viscosity, density, melting points, transition temperatures and enthalpies of fusion and transition for the binary systems studied in this work. See DOI: 10.1039/c6cp05372f
Teles, Ana Rita R / Correia, Helga / Maximo, Guilherme J / Rebelo, Luís P. N / Freire, Mara G / Pereiro, Ana B / Coutinho, João A. P | 2016
First-principles assessment of CO2 capture mechanisms in aqueous piperazine solutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03584a
Stowe, Haley M / Paek, Eunsu / Hwang, Gyeong S | 2016
Self-assembly of like-charged nanoparticles into Voronoi diagramsElectronic supplementary information (ESI) available: Comparison of a chemically generated Voronoi diagram based on nanoparticle aggregation and a geometrically generated Voronoi diagram (Fig. S1). Details of the image analysis (Fig. S2 and S3). Evolution of Voronoi diagrams in experiments and numerical simulations (Fig. S4 and S5). Calculated Voronoi patterns with different threshold concentrations for aggregation (Fig. S6). Calculation of nanoparticle interaction potentials. See DOI: 10.1039/c6cp04297j
Zámbó, Dániel / Suzuno, Kohta / Pothorszky, Szilárd / Bárdfalvy, Dóra / Holló, Gábor / Nakanishi, Hideyuki / Wang, Dawei / Ueyama, Daishin / Deák, András / Lagzi, István | 2016
Experimental and computational studies of the roles of MgO and Zn in talc for the selective formation of 1,3-butadiene in the conversion of ethanolElectronic supplementary information (ESI) available: Cartesian coordinates for all optimized structures at the PBE level of theory, and XYZ file for the calculated structures. See DOI: 10.1039/c6cp04171j
Hayashi, Yoshihiro / Akiyama, Sohta / Miyaji, Akimitsu / Sekiguchi, Yasumasa / Sakamoto, Yasuharu / Shiga, Akinobu / Koyama, To-ru / Motokura, Ken / Baba, Toshihide | 2016
Observation of nanotwinning and room temperature ferromagnetism in sub-5 nm BiFeO3 nanoparticles: a combined experimental and theoretical studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04369k
Shirolkar, Mandar M / Dong, Xiaolei / Li, Jieni / Yin, Shiliu / Li, Ming / Wang, Haiqian | 2016