Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni2P under Hydrodesulfurization Reaction Conditions: A DFT Study (English)
- New search for: Vidal, Alba B.
- Further information on Vidal, Alba B.:
- https://orcid.org/0000-0002-9128-295X
- New search for: Peña-Mena, José Luis
- New search for: Hurtado-Aular, Oscar
- New search for: Añez, Rafael
- New search for: Sierraalta, Aníbal
- Further information on Sierraalta, Aníbal:
- https://orcid.org/0000-0001-8665-8951
- New search for: Vidal, Alba B.
- Further information on Vidal, Alba B.:
- https://orcid.org/0000-0002-9128-295X
- New search for: Peña-Mena, José Luis
- New search for: Hurtado-Aular, Oscar
- New search for: Añez, Rafael
- New search for: Sierraalta, Aníbal
- Further information on Sierraalta, Aníbal:
- https://orcid.org/0000-0001-8665-8951
In:
The Journal of Physical
Chemistry C
;
126
, 33
;
14187-14200
;
2022
- Article (Journal) / Electronic Resource
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Title:Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni2P under Hydrodesulfurization Reaction Conditions: A DFT Study
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Additional title:J. Phys. Chem. C
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Contributors:Vidal, Alba B. ( author ) / Peña-Mena, José Luis ( author ) / Hurtado-Aular, Oscar ( author ) / Añez, Rafael ( author ) / Sierraalta, Aníbal ( author )
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Published in:The Journal of Physical Chemistry C ; 126, 33 ; 14187-14200
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Publisher:
- New search for: American Chemical Society
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Publication date:2022-08-25
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 126, Issue 33
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 14027
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Revealing the Role of Liquid Electrolytes in Cycling of Garnet-Based Solid-State Lithium-Metal BatteriesYan, Shuo / Abouali, Sara / Yim, Chae-Ho / Zhou, Jigang / Wang, Jian / Baranova, Elena A. / Weck, Arnaud / Thangadurai, Venkataraman / Merati, Ali / Abu-Lebdeh, Yaser et al. | 2022
- 14036
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Layered Tin Chalcogenides SnS and SnSe: Lattice Thermal Conductivity Benchmarks and Thermoelectric Figure of MeritRundle, Jordan / Leoni, Stefano et al. | 2022
- 14047
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Visualization of Sulfur Chemical State of Cathode Active Materials for Lithium–Sulfur Batteries by Tender X‑ray Spectroscopic PtychographyAbe, Masaki / Kaneko, Fusae / Ishiguro, Nozomu / Kubo, Tatsuya / Chujo, Fumiya / Tamenori, Yusuke / Kishimoto, Hiroyuki / Takahashi, Yukio et al. | 2022
- 14058
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Understanding the Origin of the Nonpassivating Behavior of Si-Based Anodes during the Initial CyclesArca, Elisabetta / Veith, Gabriel M. / Satish, Rohit / Lin, Terri / Teeter, Glenn / Kostecki, Robert et al. | 2022
- 14067
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Effects of Halogen and Sulfur Mixing on Lithium-Ion Conductivity in Li7–x–y (PS4)(S2–x–y Cl x Br y ) Argyrodite and the Mechanism for Enhanced Lithium ConductionMasuda, Naoya / Kobayashi, Kiyoshi / Utsuno, Futoshi / Uchikoshi, Tetsuo / Kuwata, Naoaki et al. | 2022
- 14075
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A Model for the Concentration Admittance of a Polymer Electrolyte Fuel CellSun, Ying / Kadyk, Thomas / Kulikovsky, Andrei / Eikerling, Michael et al. | 2022
- 14082
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Molecular-Scale Elucidation of Ionic Charge Storage Mechanisms in Rechargeable Aluminum–Quinone BatteriesGordon, Leo W. / Jadhav, Ankur L. / Miroshnikov, Mikhail / Schoetz, Theresa / John, George / Messinger, Robert J. et al. | 2022
- 14094
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High-Entropy Metal–Organic Framework Arrays Boost Oxygen Evolution ElectrocatalysisXu, Shuaishuai / Li, Ming / Wang, Haiming / Sun, Yuntong / Liu, Wanying / Duan, Jingjing / Chen, Sheng et al. | 2022
- 14103
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Surface Vacancy Generation by STM Tunneling Electrons in the Presence of Indigo Molecules on Cu(111)Villagómez, Carlos Javier / Buendía, Fernando / Paz-Borbón, Lauro Oliver / Fuentes, Bernardo / Zambelli, Tomaso / Bouju, Xavier et al. | 2022
- 14116
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Graphene as an Adsorption Template for Studying Double Bond Activation in CatalysisBoix, Virginia / Xu, Wenbin / D’Acunto, Giulio / Stubbe, Johannes / Gallo, Tamires / Døvre Strømsheim, Marie / Zhu, Suyun / Scardamaglia, Mattia / Shavorskiy, Andrey / Reuter, Karsten et al. | 2022
- 14125
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Multipotent Atomic Palladium Species Pd1+, Pd2+–O2 –, and Pd3+ Formed at the Interface of Pd/TiO2 Nanoparticles: Electron Paramagnetic Resonance StudyStathi, Panagiota / Belles, Loukas / Deligiannakis, Yiannis et al. | 2022
- 14138
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Direct Electrochemical CO2 Capture Using Substituted Anthraquinones in Homogeneous Solutions: A Joint Experimental and Theoretical StudySchimanofsky, Corina / Wielend, Dominik / Kröll, Stefanie / Lerch, Sabine / Werner, Daniel / Gallmetzer, Josef M. / Mayr, Felix / Neugebauer, Helmut / Irimia-Vladu, Mihai / Portenkirchner, Engelbert et al. | 2022
- 14155
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Surface Plane Effect of ZnO on the Catalytic Performance of Au/ZnO for the CO Oxidation ReactionLiu, Wei / Liu, Hongpeng / Liu, Yatian / Dong, Zejian / Luo, Langli et al. | 2022
- 14163
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Trade-Off between Redox Potential and the Strength of Electrochemical CO2 Capture in QuinonesBui, Anna T. / Hartley, Niamh A. / Thom, Alex J. W. / Forse, Alexander C. et al. | 2022
- 14173
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Key Role of Valence Band Position in Porous Carbon Nitride for Photocatalytic Water SplittingXie, Decong / Li, Yutong / Dong, Haonan / Jing, Weijun / Liu, Yongxing / Wu, Fayu / Zhang, Junwei / Zhang, Zheng et al. | 2022
- 14180
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Atomic-Scale Etching Mechanism of Aluminum with Fluorine-Based PlasmaAsaduzzaman, Abu et al. | 2022
- 14187
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Unraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni2P under Hydrodesulfurization Reaction Conditions: A DFT StudyVidal, Alba B. / Peña-Mena, José Luis / Hurtado-Aular, Oscar / Añez, Rafael / Sierraalta, Aníbal et al. | 2022
- 14201
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Dynamic Evolution of Methane Oxidation on Pd-Based Catalysts: A Reactive Force Field Molecular Dynamics StudyWang, Jie / Wang, Gui-Chang et al. | 2022
- 14211
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Nanoparticles/Parabolic Nanobowl Hybrid Structure as a Surface-Enhanced Raman Scattering Substrate: Insights Using the FDTD MethodLu, Jinqiao / Zhang, De / Chen, Qiang / Shang, Ziyang / Huang, Jie / Liang, Pei et al. | 2022
- 14219
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene NanoribbonsPyrchla, Krzysztof / Bogdanowicz, Robert et al. | 2022
- 14229
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MgPdSbAn Electron-Deficient Half-Heusler PhaseWiniarski, Michał J. / Stolecka, Kamila / Litzbarski, Leszek / Tran, Thao T. / Górnicka, Karolina / Klimczuk, Tomasz et al. | 2022
- 14236
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High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural SearchingKotmool, K. / Tsuppayakorn-aek, P. / Luo, W. / Ahuja, R. / Bovornratanaraks, T. et al. | 2022
- 14245
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Interface Properties of Perfluorinated Iron Phthalocyanine on Au(111) and Ag(111): The Influence of Iron and the MacrocycleBelser, Axel / Greulich, Katharina / Nagel, Peter / Merz, Michael / Schuppler, Stefan / Chassé, Thomas / Peisert, Heiko et al. | 2022
- 14255
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Unexpected Superparamagnetic Behavior in Nanocrystalline Niobium-Based High-Entropy AlloysDas, Debabrata / Getahun, Yohannes / Escobar, Francelia Sanchez / Romero, Rebecca / El-Gendy, Ahmed A. / Ramana, C. V. et al. | 2022
- 14264
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Prediction of PbS Nanocrystal Superlattice Structure with Large-Scale Patchy Particle SimulationsWinslow, Samuel W. / Tisdale, William A. / Swan, James W. et al. | 2022
- 14275
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Magnetic Superexchange Induced Quantum Phase Transition in Cr2B2 MBeneXing, Shucheng / Zhou, Jian / Zhang, Bikun / Sun, Zhimei et al. | 2022
- 14283
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Effect of Calcium on the Atomic and Electronic Structures of CdSe QD-Embedded Soda–Lime–Silica GlassesLi, Wenke / Zhao, Xiujian / Coudert, François-Xavier / Liu, Chao et al. | 2022
- 14290
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Stacking Faults and Intercalants in (Ta1–x Ti x )Se2 Revealed by Cross-Sectional Transmission Electron MicroscopySato, Kazuhisa / Matsushita, Toshiya et al. | 2022
- 14297
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Revealing Temperature-Dependent Noise Sources in Aluminum Oxide Josephson Junctions Using Topological AnalysisHan, Chuanbing / Sun, Huihui / Hou, Chaofeng / Wang, Shuya / Xu, Jinlong / Shan, Zheng et al. | 2022
- 14305
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Electronic-Ionic Transport in MAPbBr3 Single Crystal: The Evidence of Super-Linear Power Law in AC ConductivityKumar, Ramesh / Srivastava, Priya / Kumar, Tanuj / Bag, Monojit et al. | 2022
- 14312
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Field-Induced Funneling of Vibrational Energy into High-Frequency Modes in Molecular Junctions Far from EquilibriumKuperman, Maayan / Peskin, Uri et al. | 2022
- 14321
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Point Defects Control Guest Molecule Diffusion in the 1D Pores of Zn(tbip)Cai, Xuqing / Sholl, David S. et al. | 2022
- 14329
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Engineering Photoresponse in Epitaxial BiFe0.5Cr0.5O3 Thin Films through Structural DistortionSeyfouri, Mohammad Moein / Zhang, Dawei / Menéndez, César / Sando, Daniel / Zhang, Qi / Cazorla, Claudio / Seidel, Jan / Wang, Danyang et al. | 2022
- 14339
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N‑Doped Graphene and N‑Doped Graphene Acid: Heteroatom Doping for Very Efficient Broad-Band Optical Limiting Performance from UV to NIRStavrou, Michalis / Panáček, David / Bakandritsos, Aristides / Couris, Stelios et al. | 2022
- 14346
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Concentrated Aqueous Solution of Chromium Dichloride for Chromium Metal ElectrodepositionMatsumoto, Kazuhiko / Zhang, Jingyuan / Yoneda, Nozomi / Numata, Koma / Okuno, Kazuki / Hagiwara, Rika et al. | 2022
- 14353
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Pivotal Role of Intersite Hubbard Interactions in Fe-Doped α‑MnO2Mahajan, Ruchika / Kashyap, Arti / Timrov, Iurii et al. | 2022
- 14366
-
Temperature-Dependent Optical Modeling of Perovskite Solar CellsRaja, Waseem / Allen, Thomas G. / Said, Ahmed Ali / Alharbi, Ohoud / Aydin, Erkan / De Bastiani, Michele / De Wolf, Stefaan et al. | 2022