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Feed gas exchange (startup/shutdown) effects on Pt/C cathode electrocatalysis and surface Pt-oxide behavior in polymer electrolyte fuel cells as revealed using in situ real-time XAFS and high-resolution STEM measurements

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Phys. Chem. Chem. Phys., 2020, 22,9424-9437
DOI: 10.1039/C9CP06895C, Paper
Gabor Samjeské, Takuma Kaneko, Takao Gunji, Kotaro Higashi, Tomoya Uruga, Mizuki Tada, Yasuhiro Iwasawa
Feed gas exchange (startup/shutdown) effects on Pt/C electrocatalysis and surface Pt-oxide behavior in PEFC were investigated by in situ real-time XAFS, synchronized with CV, and high-resolution STEM for the first time.
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What does carbon tolerant really mean? Operando vibrational studies of carbon accumulation on novel solid oxide fuel cell anodes prepared by infiltration

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Phys. Chem. Chem. Phys., 2020, 22,9815-9823
DOI: 10.1039/D0CP00195C, Paper
Martha M. Welander, Daniel B. Drasbæk, Marie L. Traulsen, Bhaskar R. Sudireddy, Peter Holtappels, Robert A. Walker
In operando studies of carbon formation on novel niobium doped SrTiO3 based SOFC anodes.
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A multiporous carbon family with superior stability, tunable electronic structures and amazing hydrogen storage capability

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Phys. Chem. Chem. Phys., 2020, 22,9734-9739
DOI: 10.1039/D0CP00469C, Paper
Lianfang Xie, Zheng Wang, Xuechun Xu, Yingxiang Cai
The traditional view that natural allotropes are more stable than artificially synthesized structures is broken.
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Giant optical absorption and ferroelectric polarization of BiCoO2S perovskite oxysulfide by first principles prediction

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00057D, Paper
Lijing Wei, Changliang Li, Jianxin Guo, Li Guan, Yinglong Wang, Baoting Liu
Obtaining an ideal ferroelectric photovoltaic (FE-PV) materials BiCoO2S with a giant absorption coefficient and ferroelectric polarization.
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Unveiling the atomic defects and electronic structure of Cu2.2Zn0.8SnSe4−xTex (x = 0 to 0.04) by X-ray absorption fine structure spectroscopy

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Phys. Chem. Chem. Phys., 2020, 22,9362-9367
DOI: 10.1039/D0CP01153C, Paper
Weifeng Huang, Yingcai Zhu, Yong Liu, Lijuan Liu, Changchun Yang, Wei Xu
CuZn anti-site defects and oxygen interstitial defects in a quaternary compound, Cu2.2Zn0.8SnSe4, are revealed by X-ray absorption fine structure spectroscopy.
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The interfacial structure and dynamics in a polymer nanocomposite containing small attractive nanoparticles: a full atomistic molecular dynamics simulation study

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00799D, Paper
Xiang-Meng Jia, Hu-Jun Qian, Zhong-Yuan Lu
We study the interfacial structure and dynamics of a polymer nanocomposite (PNC) composed of octaaminophenyl polyhedral oligomeric silsesquioxane (OAPS) and poly(2-vinylpyridine) (P2VP) by performing full atomistic molecular dynamics simulations.
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CH2OO Criegee intermediate UV absorption cross-sections and kinetics of CH2OO + CH2OO and CH2OO + I as a function of pressure

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Phys. Chem. Chem. Phys., 2020, 22,9448-9459
DOI: 10.1039/D0CP00988A, Paper
Zara S. Mir, Thomas R. Lewis, Lavinia Onel, Mark A. Blitz, Paul W. Seakins, Daniel Stone
The UV absorption cross-sections of the Criegee intermediate CH2OO, and kinetics of the CH2OO self-reaction and the reaction of CH2OO with I are reported as a function of pressure at 298 K.
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Selective host–guest chemistry, self-assembly and conformational preferences of m-xylene macrocycles probed by ion-mobility spectrometry mass spectrometry

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Phys. Chem. Chem. Phys., 2020, 22,9290-9300
DOI: 10.1039/C9CP06938K, Paper
Benjamin A. Link, Ammon J. Sindt, Linda S. Shimizu, Thanh D. Do
Ion-mobility spectrometry mass spectrometry successfully captures selective host–guest chemistry of m-xylene macrocycles; notably, a tetrahedral, dimeric Zn complex.
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Monolayer Bi2Se3−xTex: novel two-dimensional semiconductors with excellent stability and high electron mobility

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Phys. Chem. Chem. Phys., 2020, 22,9685-9692
DOI: 10.1039/D0CP00729C, Paper
Yifan Liu, Yuanfeng Xu, Yanju Ji, Hao Zhang
The bandgaps for monolayers Bi2Se3, Bi2Se2Te and Bi2SeTe2 decrease under moderate strains ranging from −4% to 10%, and the predicted electron mobilities are high, reaching 2708 cm2 V−1 s−1 for Bi2SeTe2.
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Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

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Phys. Chem. Chem. Phys., 2020, 22,9759-9766
DOI: 10.1039/D0CP00389A, Paper
Chong Qiao, Y. R. Guo, Songyou Wang, Yu Jia, Cai-Zhuang Wang, Kai-Ming Ho
The disordered clusters in Ge3Sb2Te6 change to ordered octahedrons by adjustment of the bond-angle relationship as the temperature decreases.
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Cold and controlled chemical reaction dynamics

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Phys. Chem. Chem. Phys., 2020, 22,9180-9194
DOI: 10.1039/D0CP00931H, Perspective
Jutta Toscano, H. J. Lewandowski, Brianna R. Heazlewood
State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.
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Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor–bridge–acceptor compounds

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Phys. Chem. Chem. Phys., 2020, 22,9664-9676
DOI: 10.1039/D0CP01235A, Paper
Xiao Li, Jesús Valdiviezo, Susannah D. Banziger, Peng Zhang, Tong Ren, David N. Beratan, Igor V. Rubtsov
Electron transfer (ET) in donor–bridge–acceptor (DBA) compounds featuring alkyne bridges depends strongly on the torsion angle between the donor and acceptor.
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Composition, crystallography, and oxygen vacancy ordering impacts on the oxygen ion conductivity of lanthanum strontium ferrite

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Phys. Chem. Chem. Phys., 2020, 22,9723-9733
DOI: 10.1039/D0CP00206B, Paper
Tridip Das, Jason D. Nicholas, Yue Qi
The oxygen conductivity map for LSF illustrates the impact of aliovalent doping, crystal structure, and oxygen vacancy interactions on conductivity.
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Elucidating tuneable ambipolar charge transport and field induced bleaching at the CH3NH3PbI3/electrolyte interface

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00682C, Paper
Priya Srivastava, Monojit Bag
Tuneable ambipolar charge transport through a perovskite/electrolyte interface is demonstrated for the first time through EIS and field induced UV-Vis spectroscopy measurements.
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Different submicellar solubilization mechanisms revealed by 1H NMR and 2D diffusion ordered spectroscopy (DOSY)

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00429D, Paper
Mengjian Wu, Zhaoxia Wu, Shangwu Ding, Zhong Chen, Xiaohong Cui
Different submicellar solubilization mechanisms of two systems, Triton X-100/tetradecane and sodium dodecyl sulfate (SDS)/butyl methacrylate, are revealed on the molecular scale by 1H NMR spectroscopy and 2D diffusion ordered spectroscopy (DOSY).
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Functionalization of two-dimensional 1T'-ReS2 with surface ligands for use as a photocatalyst in the hydrogen evolution reaction: a first-principles calculation study

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Phys. Chem. Chem. Phys., 2020, 22,9415-9423
DOI: 10.1039/D0CP01016B, Paper
Jing Pan, Wannian Zhang, Xiaoyong Xu, Jingguo Hu
Surface functionalization with polar ligands to tune band edges of two-dimensional 1T'-ReS2 and enhance its photocatalytic activity for hydrogen production.
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Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01581D, Paper
Juliana Kelly D. Souza, Thiago M. Duarte, Iêda Maria Garcia dos Santos, Júlio Ricardo Sambrano, Ary da Silva Maia, Anderson dos Reis Albuquerque
DFT calculation applied to K4Nb6O17 allowed to identify and correlate its electronic and vibrational properties with [NbO6] intraoctahedral distortion.
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Identifying the role of excess electrons and holes for initiating the photocatalytic dissociation of methanol on a TiO2(110) surface

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00332H, Paper
Fengdu Yu, Ziyu Hu
As a prototype for the catalytic oxidation of organic contaminants, photocatalytic methanol dissociation on rutile TiO2(110) has drawn much attention, but its reaction mechanism remains elusive.
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The excited-state relaxation mechanism of potential UVA-activated phototherapeutic molecules: trajectory surface hopping simulations of both 4-thiothymine and 2,4-dithiothymine

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01450H, Paper
Jun Cao, Dong-chu Chen
Both molecules share energetically accessible crossing pathways, but have differences in atomic details during excited state relaxation.
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Comment on “Pressure enhancement in carbon nanopores: a major confinement effect” by Y. Long, J. C. Palmer, B. Coasne, M. Śliwinska-Bartkowiak and K. E. Gubbins, Phys. Chem. Chem. Phys., 2011, 13, 17163

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Phys. Chem. Chem. Phys., 2020, 22,9824-9825
DOI: 10.1039/C9CP02890K, Comment
David van Dijk
A standard thermodynamic interpretation unambiguously explains the observed properties of fluids confined in pores, while a “pressure enhancement” effect emerges only from calculations in which particular choices are selected from an arbitrary set.
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Template-induced Al distribution in MOR and enhanced activity in dimethyl ether carbonylation

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00850H, Paper
Ying Li, Man Yu, Kai Cai, Meiyan Wang, Jing Lv, Russell F. Howe, Shouying Huang, Xinbin Ma
Template-induced Al distribution offers a strategy to improve the efficiency of DME carbonylation on H-MOR zeolite, which is a key step of ethanol production from syngas.
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Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01068E, Paper
Paweł Tecmer, Frank Schindler, Aleksandra Leszczyk, Katharina Boguslawski
We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.
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C-H oxidation enhancement on gold nanoisland by atomic-undercoordination induced polarization

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01117G, Paper
Zezhou Lin, Hajime Hirao, Changqing Sun, Xi Zhang
C–H activation is of great significance in chemical industry while the effective solvent-free catalyst is highly desired. This work shows that gold nanoisland which was inert in bulk is effective...
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Morphology–Transport Relationships for SBA-15 and KIT-6 Ordered Mesoporous Silicas

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01861A, Paper
Janika Hochstrasser, Artur Svidrytski, Alexandra Höltzel, Tatiana Priamushko, Freddy Kleitz, Wu Wang, Christian Kuebel, Ulrich Tallarek
Quantitative morphology–transport relationships are derived for ordered mesoporous silicas through direct numerical simulation of hindered diffusion in realistic geometrical models of the pore space obtained from physical reconstruction by electron...
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Synthesis and Photophysics of Gold(I) Alkynyls Bearing a Benzothiazole-2,7-Fluorenyl Moiety: A Comparative Study Analyzing Influence of Ancillary Ligand, Bridging Moiety, and Number of Metal Centers on Photophysical Properties

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01539C, Paper
Joseph J Mihaly, Alexis Phillips, David J Stewart, Zachary M Marsh, Christopher McCleese, Joy E. Haley, Matthias Zeller, Tod Grusenmeyer, Thomas Gray
Three new gold(I) alkynyl complexes (Au-ABTF(0-2)) containing a benzothiazole fluorenyl moiety, with either an organic phosphine or N-heterocyclic carbene as ancillary ligand, have been synthesized and photophysically characterized. All three...
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Single-Particle Study: Effects of Oxygen Plasma Treatment on Structural and Spectral Changes in Anisotropic Gold Nanorods

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00996B, Communication
Geun Wan Kim, Ji Won Ha
Oxygen plasma treatment is a common method for removing the surfactant capping material from gold nanoparticles, improving their functionalization and lowering their cytotoxicity for biological studies. This single-particle study investigates...
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Raman spectrum and polarizability of liquid water from deep neural networks

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01893G, Paper
Grace M. Sommers, Marcos F. Calegari Andrade, Linfeng Zhang, Han Wang, Roberto Car
Using deep neural networks to model the polarizability and potential energy surfaces, we compute the Raman spectrum of liquid water at several temperatures with ab initio molecular dynamics accuracy.
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Fullerene-Based 0D Ferroelectrics/Multiferroics for Ultrahigh-Density and Ultrafast Nonvolatile Memories

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01797C, Paper
Tingting Zhong, Menghao Wu
Recently, the existence of room-temperature ferroelectricity has been experimentally confirmed in a number of two-dimensional (2D) materials. With switching barrier large enough against thermal fluctuation, ferroelectricity in even lower dimension...
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The mechanism and ligand effects of single atom rhodium supported on ZSM-5 for the selective oxidation of methane to methanol

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01284J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Rhys Bunting, Jillian M. Thompson, Peijun Hu
The mechanism for the partial oxidation of methane to methanol on single atom rhodium supported on ZSM-5 is investigated by DFT. The most favoured mechanism for methane activation is shown...
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UV-visible absorption spectrum of FAD and its reduced forms embedded in cryptochrome protein

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01714K, Paper
Open Access
Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant
Cryptochromes are a type of flavoproteins proposed as candidates to explain magnetoreception of animals, plants and bacteria. The main hypothesis is that a biradical is formed upon blue-light absorption by...
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Effect of zeolite morphology on separated charge states: ZSM-5-type nanocrystals, nanosheets and nanosponges

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01701A, Paper
Lucie Duplouy, Alain Moissette, Matthieu Hureau, T. Jean Daou, Vincent De Waele, Isabelle Gener-Batonneau
In the present work, we investigate the electron transfers occurring in the porous void of three MFI-type zeolites (ZSM-5) nanomaterials (nanocrystals, nanosheets and nanosponges) after adsorption and photoexcitation of t-stilbene...
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The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules: a DFT study

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01607A, Paper
Open Access
Andrey Kistanov, Elena Korznikova, Marko Huttula, Wei Cao
The recently fabricated two-dimensional phosphorus carbide (PC) has been proposed for application in different nanodevices such as nanoantennas and field-effect transistors. However, the effect of ambient molecules on the properties...
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Low–temperature water–gas shift reaction catalyzed by hybrid NiO@NiCr–layered double hydroxides: catalytic property, kinetics and mechanism investigation

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01242D, Paper
Shengjie Xia, Tiantian Dai, Yue Meng, Xiaobo Zhou, Guoxiang Pan, Xueqiang Zhang, Zheming Ni
The realization of high efficiency water gas shift reaction (WGSR) at low temperature has always been a research hotspot and difficulty. Based on NiCr layered double hydroxides (NiCr–LDHs), a kind...
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Influence of alkaline-earth metal substitution on structure, electrical conductivity and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr and Ba)

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00247J, Paper
Open Access
Jia Song, De Ning, Henny J M Bouwmeester
Structural evolution, electrical conductivity, oxygen nonstoichiometry and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr, and Ba) were investigated. La0.6Ca0.4FeO3-δ (LCF64) and La0.6Sr0.4FeO3-δ (LSF64) show a phase...
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Understanding the first half-ALD cycle of the ZnO growth on hydroxyl functionalized carbon nanotubes

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00817F, Paper
Jonathan Guerrero-Sanchez, Hugo Alejandro Borbon-Nuñez, Hugo Tiznado, Noboru Takeuchi
We report the adsorption of diethylzinc on hydroxyl functionalized carbon nanotubes. This study intends to understand, at the atomic level, the initial stages of ZnO formation by atomic layer deposition....
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Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01696A, Paper
Vladimir G. Ushakov, Vladimir Meshkov, Aleksander Yu Ermilov, Andrey Stolyarov, Iouli Gordon, Emile S Medvedev
The asymptotic, R→∞, behavior of the potential-energy and dipole-moment functions (PEFs and DMFs) for all six (1,2)Σ+, (1,2)Π, Σ-, and ∆ electronic states converging to the ground C(3P) + O(3P)...
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Kinetics of 1H-13C multiple-contact cross-polarization as a powerful tool to determine the structure and dynamics of complex materials : application to graphene oxide

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00454E, Paper
Jesus Raya, Alberto Bianco, Jerome Hirschinger
Hartmann-Hahn cross-polarization (HHCP) is the most widely used solid-state NMR technique to enhance the magnetization of dilute spins from abundant spins. Furthermore, as the kinetics of CP depends on dipolar...
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Molecular environment and reactivity in gels and colloidal solutions under identical conditions

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01956A, Paper
Open Access
Philip Groves, Jin Huang, Andreas Heise, Jennifer Marsh, Victor Chechik
A PEG-Tyr block copolymer forms a kinetically stable colloidal solution in water at room temperature which undergoes an irreversible conversion to a gel phase upon heating. A micellar solution and...
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Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00024H, Paper
Chenxuan Zhao, Guodong Lu, Jia Yao, Haoran Li
The structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids have been investigated.
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Effects of Mixing between Short-chain and Branched-chain Alcohols in Protonated Clusters

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01116A, Paper
Po-Jen Hsu, Takahiro Shinkai, Pei-Han Tai, Asuka Fujii, Jer-Lai Kuo
The previous analysis on the neat protonated branched-chain alcohol clusters has revealed the impact of steric repulsion and dispersion of the bulky alkyl group to the hydrogen-bonded (H-bonded) structures and...
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Analysis of the electronic delocalization in some B12's isoelectronic analogues doped with beryllium and/or carbon

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01844A, Paper
Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Antonio Zúñiga Gutiérrez, Jordi Poater, Miquel Solà
In the current work, a new family of isoelectronic analogues to B12 is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such...
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[ASAP] Bifunctional Phosphine Ligand-Enabled Gold(I)-Catalyzed O-Nucleophilic Addition of <italic toggle="yes">N</italic>-Hydroxybenzo[1,2,3]-triazin-4(3<italic toggle="yes">H</italic>)-ones to Alkynes Followed

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00471


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[ASAP] Palladium-Catalyzed Cycloaddition of Alkynylimines, Double Isocyanides, and H<sub>2</sub>O/KOAc

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00323


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[ASAP] Synthesis of Pyrazinopyrazine-Fused Azaacenes through Direct Condensation Reactions between Quinoxalinediamine and Diketones

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03504


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[ASAP] Synthesis of an Aminooxy Derivative of the GM3 Antigen and Its Application in Oxime Ligation

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00320


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[ASAP] Anchimerically Assisted Selective Cleavage of Acid-Labile Aryl Alkyl Ethers by Aluminum Triiodide and <italic toggle="yes">N</italic>,<italic toggle="yes">N</italic>-Dimethylformamide Dimethyl Acetal

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00290


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[ASAP] Sc(OTf)<sub>3</sub>-Mediated One-Pot Synthesis of 2,3-Disubstituted Quinolines from Anilines and Epoxides

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00803


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[ASAP] Regiodivergent Synthesis of Penta-Substituted Pyrroles through a Cascade [3 + 2] Cyclization of C-Acylimines with Activated Alkynes and Aromatic Nucleophiles

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00712


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[ASAP] Synthesis of Water-Soluble Thioglycosylated <italic toggle="yes">trans</italic>-A<sub>2</sub>B<sub>2</sub> Type Porphyrins: Cellular Uptake Studies and Photodynamic Efficiency

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03491


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[ASAP] Palladium-Catalyzed C-4 Selective Coupling of 2,4-Dichloropyridines and Synthesis of Pyridine-Based Dyes for Live-Cell Imaging

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00449


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