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Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337137
Set de datos (Dataset). 2023

ELECTRONIC SUPPLEMENTARY INFORMATION (ESI) IN-SITU CONSTRUCTION OF GRAPHDIYNE BASED HETEROJUNCTIONS BY A DEPROTECTION- FREE APPROACH FOR PHOTOCATALYTIC HYDROGEN GENERATION

  • Wang, Cong
  • Han, Xu
  • Xu, Qian
  • Sun, Yi Ning
  • Arbiol, Jordi
  • Ghazzal, Mohamed Nawfal
  • Li, Jian
14 pages. -- Table of Contents: Experiment Procedures. -- Characterization. -- Photocatalytic H2 Evolution Test. -- Electrochemical characterizations. -- Supplementary Figures., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337137
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337137
HANDLE: http://hdl.handle.net/10261/337137
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337137
PMID: http://hdl.handle.net/10261/337137
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337137
Ver en: http://hdl.handle.net/10261/337137
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337137

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337138
Set de datos (Dataset). 2023

SUPPORTING INFORMATION METAL-FREE CYSTEAMINE FUNCTIONALIZED GRAPHENE ALLEVIATES MUTUAL INTERFERENCES IN HEAVY METALS ELECTROCHEMICAL DETECTION

  • Yang, Qiuyue
  • Nguyen, Emily P.
  • Panáček, David
  • Šedajová, Veronika
  • Hrubý, Vítězslav
  • Rosati, Giulio
  • Castro Silva, Cecilia de Carvalho
  • Bakandritsos, Aristides
  • Otyepka, Michal
  • Merkoçi, Arben
26 pages. -- Figure S1. Photo of the fluidic sensing system used in our study. -- Figure S2: Raman spectrum of GSH nanosheet. --Figure S3. Optimization of different supporting electrolytes and concentrations. -- Figure S4. Optimization of different volumes of GSH supernatant drop-casted on SPCEs and deposition potential. -- Table S1 The detailed data in optimization of different deposition potentials. Fgure S5. Optimization of flow time and flow rate. -- Figure S6. The individual HM ions detection. -- Figure S7. Cyclic voltammetry and electrochemical impedance spectroscopy of Bare and GSH-SPCE. -- Table S2. The detailed fitting results in electrochemical impedance spectroscopy. -- Figure S8. The comparison between individual measurements and simultaneous measurements on bare SPCE in our previous study. -- Figure S9. The absence of peak B in individual detection of 80 ppb Pb. -- Table S3. The summary of the obtained sensitivity (calibration slope), Y-intercept and R2 in all comparative experiments in this study. -- Table S4. The LODs of GSH-SPCE and bare SPCE towards Cd, Pb and Cu in the simultaneous detection. -- Figure S10. The data of sensing signals in repeatability study. -- Table S5. Summary of reusable times and repeatability in other studies using Bi-based electrodes and non-covalently functionalized graphene derivatives/composites. -- Table S6. The data of sensitivities in reproducibility study and Student´s T-test. -- Figure S11. The estimated concentration of GSH, GA and GO is characterized by UV-Vis. -- Table S7. Typical hard and soft acids and bases example. -- Figure S12. The detailed data in the interference study. -- Figure S13. The sensing performance of GSH-SPCE in spiked tap water. -- 23 Table S8 The investigation of the accuracy of GSH-SPCE in spiked tap water. -- Table S9. Comparison with other studies in the literature., Heavy metal pollutants are of great concern to environmental monitoring due to their potent toxicity. Electrochemical detection, one of the main techniques, is hindered by the mutual interferences of various heavy metal ions in practical use. In particular, the sensitivity of carbon electrodes to Cd2+ ions (one of the most toxic heavy metals) is often overshadowed by some heavy metals (e.g. Pb2+ and Cu2+). To mitigate interference, metallic particles/films (e.g. Hg, Au, Bi, and Sn) typically need to be embedded in the carbon electrodes. However, these additional metallic materials may face issues of secondary pollution and unsustainability. In this study, a metal-free and sustainable nanomaterial, namely cysteamine covalently functionalized graphene (GSH), was found to lead to a 6-fold boost in the Cd2+ sensitivity of the screen-printed carbon electrode (SPCE), while the sensitivities to Pb2+ and Cu2+ were not influenced in simultaneous detection. The selective enhancement could be attributed to the grafted thiols on GSH sheets with good affinity to Cd2+ ions based on Pearson's hard and soft acid and base principle. More intriguingly, the GSH-modified SPCE (GSH-SPCE) featured high reusability with extended cycling times (23 times), surpassing the state-of-art SPCEs modified by non-covalently functionalized graphene derivatives. Last, the GSH-SPCE was validated in tap water., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337138
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337138
HANDLE: http://hdl.handle.net/10261/337138
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337138
PMID: http://hdl.handle.net/10261/337138
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337138
Ver en: http://hdl.handle.net/10261/337138
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337138

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337140
Set de datos (Dataset). 2023

MODELING ANION POISONING DURING OXYGEN REDUCTION ON PT NEAR-SURFACE ALLOYS [DATASET]

  • Petersen, Amanda S.
  • Jensen, Kim D.
  • Wan, Hao
  • Bagger, Alexander
  • Chorkendorff, Ib
  • Stephens, Ifan E. L.
  • Rossmeisl, Jan
  • Escudero-Escribano, María
32 pages. -- Experimental details. -- Computational details. -- Calculating binding energies. -- Calculating ORR activity, Electrolyte effects play an important role in the activity of the oxygen reduction reaction (ORR) of Pt-based electrodes. Herein, we combine a computational model and rotating disk electrode measurements to investigate the effects from phosphate anion poisoning for the ORR on well-defined extended Pt surfaces. We construct a model including the poisoning effect from phosphate species on Pt(111) and Cu/Pt(111) based on density functional theory simulations. By varying the subsurface Cu content of the Cu/Pt(111) alloy, we tune the *OH binding energies on the surface by means of ligand effects, and as a result, we tune the ORR activity. We have investigated the effect of adsorbed phosphate species at low overpotentials when tuning *OH binding energies. Our results display a direct scaling relationship between adsorbed *OH and phosphate species. From the model, we observe how the three-fold binding sites of phosphate anions limit the packing of poisoning phosphate on the surface, thus allowing for *OH adsorption even when poisoned. Our work shows that, regardless of surface site blockage from phosphate, the trend in the catalytic oxygen reduction activity is predominantly governed by the *OH binding., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337140
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337140
HANDLE: http://hdl.handle.net/10261/337140
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337140
PMID: http://hdl.handle.net/10261/337140
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337140
Ver en: http://hdl.handle.net/10261/337140
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337140

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337141
Set de datos (Dataset). 2023

MOLECULAR BRIDGE ENGINEERING FOR TUNING QUANTUM ELECTRONIC TRANSPORT AND ANISOTROPY IN NANOPOROUS GRAPHENE [DATASET]

  • Moreno, César
  • Díaz de Cerio, Xabier
  • Vilas-Varela, Manuel
  • Tenorio, Maria
  • Sarasola, Ane
  • Brandbyge, Mads
  • Peña, Diego
  • Garcia-Lekue, Aran
  • Mugarza, Aitor
14 pages. -- PDF includes: 1 Methods. -- 1.1 Synthesis of the molecular precursors. -- 1.2 Sample preparation and on-surface synthesis. -- 1.3 Experimental details on the imaging method. -- 1.4 Ab-initio Calculations and quantum electron transport simulations. -- 2 Analysis of interpolymer distance. -- 3 Electronic properties of Ph-7-13-AGNR. -- 4 Surface-induced planarization of the peripheral phenyl ring in isolated ribbons., Recent advances on surface-assisted synthesis have demonstrated that arrays of nanometer wide graphene nanoribbons can be laterally coupled with atomic precision to give rise to a highly anisotropic nanoporous graphene structure. Electronically, this graphene nanoarchitecture can be conceived as a set of weakly coupled semiconducting 1D nanochannels with electron propagation characterized by substantial interchannel quantum interferences. Here, we report the synthesis of a new nanoporous graphene structure where the interribbon electronic coupling can be controlled by the different degrees of freedom provided by phenylene bridges that couple the conducting channels. This versatility arises from the multiplicity of phenylene cross-coupling configurations, which provides a robust chemical knob, and from the interphenyl twist angle that acts as a fine-tunable knob. The twist angle is significantly altered by the interaction with the substrate, as confirmed by a combined bond-resolved scanning tunneling microscopy (STM) and ab initio analysis, and should accordingly be addressable by other external stimuli. Electron propagation simulations demonstrate the capability of either switching on/off or modulating the interribbon coupling by the corresponding use of the chemical or the conformational knob. Molecular bridges therefore emerge as efficient tools to engineer quantum transport and anisotropy in carbon-based 2D nanoarchitectures., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337141
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337141
HANDLE: http://hdl.handle.net/10261/337141
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337141
PMID: http://hdl.handle.net/10261/337141
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337141
Ver en: http://hdl.handle.net/10261/337141
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337141

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337145
Set de datos (Dataset). 2023

SUPPLEMENTARY INFORMATION MULTISTIMULI-RESPONSIVE SMART WINDOWS BASED ON PARAFFIN-POLYMER COMPOSITES

  • Otaegui, Jaume R.
  • Ruiz Molina, Daniel
  • Hernando, Jordi
  • Roscini, Claudio
17 pages. -- 1. Experimental Section. -- 2. Supplementary Table S1-S2 and Figs. S1-S17. -- 3. References, Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337145
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337145
HANDLE: http://hdl.handle.net/10261/337145
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337145
PMID: http://hdl.handle.net/10261/337145
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337145
Ver en: http://hdl.handle.net/10261/337145
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oai:digital.csic.es:10261/337145

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337155
Set de datos (Dataset). 2023

EXPERIMENTAL DATA ASSOCIATED TO THE ARTICLE "MULTISTIMULI-RESPONSIVE SMART WINDOWS BASED ON PARAFFIN-POLYMER COMPOSITES"

  • Otaegui, Jaume R.
  • Ruiz Molina, Daniel
  • Hernando, Jordi
  • Roscini, Claudio
Description of methods used for collection-generation of data: Refractive index measurements: data was obtained using an Abbe refractometer NAR-1T. The temperature was controled with a recirculating thermobath system. 1-bromonaphtalene was used as inmersion oil for PVA film. Transmittance measurements: data was obtained using a Jasco U-770 or an Agilent Cary 60 spectrophotometers. The temperature of the samples was controlled with a Peltier thermostated cell holder, with an external air heating gun (output air temperature of 55 °C), or with a custom-made holder (Sapphire 360) in which the sample of interest was kept between two sapphire windows attached to two cupper sheets, which were connected to a temperature controller. Differential scanning calorimetry measurements: data was obtained using a TA-instruments Q20. A temperature ramp rate of 10 °C min-1 was used for all the samples. Sample irradiation: Irradiation was performed with: (a) a cw laser (irradiation wavelength 830 nm), whose power was modulated using different neutral density filtersand measured with a potentiometer; (b) a solar simulator (100 mW cm-2) placed at 23 cm from the tested material, whose irradiation power was measured with a potenciometer; or (c) sunlight. Temperature measurements on samples: Temperatures were measured with: (a) a thermocouple; or (b)a thermal IR probe. Voltage application to samples: The voltage was applied by means of a power supplier and both the voltage and the current were displaid in the power supplier screen. Electron microscopy data: TEM images were acquired with a TEM JEM-1400 (120 kV) microscope. SEM images were acquired with a FEI Quanta 650 ESEM microscope applying a 5 kV voltage. Size histograms were obtained from the microscopy images using ImageJ software. Stress-strain curves: The tensile test of the films was conducted by means of an Instron 3366 instrument at a speed of 25 mm min-1 and the specimens used had a thickness of 0.2 mm and a width of 15 mm., The dataset shows the experimental data provided in the main text and supporting information of the article "Multistimuli-responsive smart windows based on paraffin-polymer composites": thermal variation of refractive index, thermal and time variation of transmission spectra, electron microscopy images, differential scanning calorymetry thermograms, variation of transmission spectra with light irradiation and voltage application, temperature variation into house models upon sunlight irradiation., Funding sources: Funding agency: MINECO/FEDER. Project number: (RTI2018-098027-B-C21, PID2019-106171RB-I00 and PDC2022-133368-I00). Funding agency: Generalitat de Catalunya. Project number: 2017 SGR00465 and 2021 PROD 00190, Fig 2 Folder, Fig 3 folder, Fig 5 folder, Fig 6 folder, Fig 7 folder, Supporting information folder, Peer reviewed

DOI: http://hdl.handle.net/10261/337155
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337155
HANDLE: http://hdl.handle.net/10261/337155
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337155
PMID: http://hdl.handle.net/10261/337155
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337155
Ver en: http://hdl.handle.net/10261/337155
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337155

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337160
Set de datos (Dataset). 2023

NAPHTHALENE-IMIDE SELF-ASSEMBLED MONOLAYERS AS A SURFACE MODIFICATION OF ITO FOR IMPROVED THERMAL STABILITY OF PEROVSKITE SOLAR CELLS [DATASET]

  • Fürer, Sebastian O.
  • Rietwyk, Kevin James
  • Pulvirenti, Federico
  • McMeekin, David P.
  • Surmiak, Maciej Adam
  • Raga, Sonia R.
  • Mao, Wenxin
  • Lin, Xiongfeng
  • Hora, Yvonne
  • Wang, Jian
  • Shi, Yangwei
  • Barlow, Stephen
  • Ginger, David S.
  • Marder, Seth R.
  • Bach, Udo
38 pages. -- 1. Thermal Properties. -- 2. Cyclic Voltammetry. -- 3. Optical Characterization. -- 4. Energy Level Diagram. -- 5. Self-Assembly. -- 6. Water Contact Angle Measurements. -- 7. XPS Measurements. -- 8. Perovskite Solar Cells. -- 9. Surface Recombination Velocity Measurements. -- 10. Drift-Diffusion Simulations. -- 11. Shelf-Life Stability. -- 12. Synthesis. -- 12.1. Naphthalene monoimides 2a-2d. -- 12.2. Naphthalene diimides 3a-3d. -- 13. References, Electron-transport-layer-free (ETL-free) perovskite solar cells (PSCs) show great promise for commercialization due to their simple design and ease of fabrication. However, the interface between the transparent conductive oxides such as indium-doped tin oxide (ITO) and the perovskite is not optimal due to differences in their work functions, surface defects, and wettability of the substrates. Surface modification of ITO through self-assembled monolayers (SAMs) to get ITO/SAM charge selective layers has shown great improvement in device performance in recent years, but little emphasis has been put on the stability of these devices. Here, we address this gap by introducing a series of newly synthesized naphthalene-imide derivatives which self-assemble at the interface between ITO and the perovskite interface and study their impact on the thermal stability of triple-cation PSCs. The chemical and thermal stabilities of the naphthalene-imide SAMs help improve the thermal stability of the devices, reaching T80 lifetimes exceeding 800 h for devices containing a pyridine-functionalized naphthalene diimide carboxylic acid at 85 °C in air. In addition, all SAMs improve the stabilized power output of the devices with respect to ITO-only reference devices. Drift-diffusion simulations reveal the strong influence of the ITO work function on the efficiency in ETL-free devices, and a work function reduction of 0.2 eV could improve efficiencies by over 30%. The functional diversity of naphthalene imides coupled with the ease of SAM deposition opens a pathway for stable, high-performing PSCs based on electron selective monolayers., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337160
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337160
HANDLE: http://hdl.handle.net/10261/337160
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337160
PMID: http://hdl.handle.net/10261/337160
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337160
Ver en: http://hdl.handle.net/10261/337160
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337160

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337173
Set de datos (Dataset). 2023

SUPPORTING INFORMATION - PREPARATION, AROMATICITY, AND BROMINATION OF SPIRO IRIDAFURANS

  • Esteruelas, Miguel A.
  • León, Félix
  • Moreno-Blázquez, Sonia
  • Oliván, Montserrat
  • Oñate, Enrique
General information for the experimental section, structural analysis of complexes 2, 3, 4, 8, 9, 10, and 11; NMR spectra; computational details; energies of calculated structures; AICD plots; NICS and NICSxx scans; and selected π molecular orbitals (PDF) Atomic coordinates of optimized complexes (XYZ)., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337173
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337173
HANDLE: http://hdl.handle.net/10261/337173
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337173
PMID: http://hdl.handle.net/10261/337173
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337173
Ver en: http://hdl.handle.net/10261/337173
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337173

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337215
Set de datos (Dataset). 2009

UCLÉS. MONASTERIO DE LA ORDEN DE SANTIAGO. INSCRIPCIÓN CONMEMORATIVA DEL ACCIDENTE. 1679

  • Cañas Reillo, José Manuel
Inscripción sobre una cartela de piedra empotrada en el muro, en la fachada occidental del convento. texto en castellano dispuesto en dos columnas en la cartela, con cuatro conchas en los ángulos y una cruz de la Orden de Santiago en el centro. La segunda línea de la columna izquierda presenta algunos daños, que impiden casi completamente la lectura del texto. La inscripción conmemora el accidente que tuvo lugar durante las obras de construcción del patio y ala occidental del convento., CSIC. Proyecto intramural: “Epigrafía latina inédita de los siglos XV al XVIII en monumentos civiles y eclesiásticos de la provincia de Cuenca (2006-2007). Referencia: 2006 | 0| 011., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337215, https://doi.org/10.20350/digitalCSIC/15639
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337215
HANDLE: http://hdl.handle.net/10261/337215, https://doi.org/10.20350/digitalCSIC/15639
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337215
PMID: http://hdl.handle.net/10261/337215, https://doi.org/10.20350/digitalCSIC/15639
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337215
Ver en: http://hdl.handle.net/10261/337215, https://doi.org/10.20350/digitalCSIC/15639
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337215

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337216
Set de datos (Dataset). 2009

UCLÉS. MONASTERIO DE LA ORDEN DE SANTIAGO. INSCRIPCIÓN EXPLICATIVA EN LA FACHADA

  • Cañas Reillo, José Manuel
Inscripción realizada mediante la perforación en la espada que sostiene en su mano la figura que representa al apóstol Santiago y que corona la fachada sur del convento., CSIC. Proyecto intramural: “Epigrafía latina inédita de los siglos XV al XVIII en monumentos civiles y eclesiásticos de la provincia de Cuenca (2006-2007). Referencia: 2006 | 0| 011., Peer reviewed

Proyecto: //
DOI: http://hdl.handle.net/10261/337216, https://doi.org/10.20350/digitalCSIC/15640
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337216
HANDLE: http://hdl.handle.net/10261/337216, https://doi.org/10.20350/digitalCSIC/15640
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337216
PMID: http://hdl.handle.net/10261/337216, https://doi.org/10.20350/digitalCSIC/15640
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337216
Ver en: http://hdl.handle.net/10261/337216, https://doi.org/10.20350/digitalCSIC/15640
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/337216

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