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Tailoring structured WGS catalysts: Impact of multilayered concept on the water surface interactions

Gonzalez-Castano, M; Le Sache, E; Ivanova, S; Romero-Sarria, F; Centeno, MA; Odriozola, JA
Applied Catalysis B-Environmental, 222 (2018) 124-132


A novel multilayer approach for designing structured WGS catalyst is employed in this study as a response to the lack of new strategies in the literature. The approach proposes the use of two successive layers with different functionalities on metallic micromonolith substrate. The WGS catalyst behavior is modulated by the nature of the inner layer which determines the active species surface population by acting on the water activation step. The catalytic promotion attained by introducing inner ceria containing solids with increasing number of oxygen defects is intensely analyzed through FT-IR and H2O-TPD. Several evidences about the participation of the oxygen vacancies, as key sites, for water absorption processes are established. Besides, remarkable relationships between the water absorption strengths and the water splitting processes within their influence on the catalyst performance are also discussed.

Marzo, 2018 | DOI: 10.1016/j.apcatb.2017.10.018

Epimerization of glucose over ionic liquid/phosphomolybdate hybrids: structure-activity relationship

Megias-Sayago, C; Alvarez, E; Ivanova, S; Odriozola, JA
Green Chemistry, 20 (2018) 1042-1049


The influence of the crystal structure and chemical nature of some ionic liquid/phosphomolybdate hybrids on their catalytic activity in the epimerization of glucose was studied. A clear evidence of structure-activity relationship was found. The inorganic part of the hybrid ensured the availability of active sites for the reaction, while the organic cation part organized the structure and controled the diffusion of the reactants. This study can be used as a first approach to predict the symmetry, long range order and availability of active sites in the presented class of imidazolium based polyoxometalate hybrids.

Marzo, 2018 | DOI: 10.1039/c7gc03738d

Dye Giant Absorption and Light Confinement Effects in Porous Bragg Microcavities

Oliva-Ramirez, M; Gil-Rostra, J; Simonsen, AC; Yubero, F; Gonzalez-Elipe, AR
ACS Photonics, 5 (2018) 984-991


This work presents a simple experimental procedure to probe light confinement effects in photonic structures. Two types of porous 1D Bragg microcavities with two resonant peaks in the reflection gap were prepared by physical vapor deposition at oblique angle configurations and then infiltrated with dye solutions of increasing concentrations. The unusual position shift and intensity drop of the transmitted resonant peak observed when it was scanned through the dye absorption band have been accounted for by the effect of the light trapped at their optical defect layer. An experimentally observed giant absorption of the dye molecules and a strong anomalous dispersion in the refractive index of the solution are claimed as the reasons for the observed variations in the Bragg microcavity resonant feature. Determining the giant absorption of infiltrated dye solutions is proposed as a general and simple methodology to experimentally assess light trapping effects in porous photonic structures.

Marzo, 2018 | DOI: 10.1021/acsphotonics.7b01283

Copper-containing mesoporous bioactive glass promotes angiogenesis in an in vivo zebrafish model

Romero-Sanchez, LB; Mari-Beffa, M; Carrillo, P; Medina, MA; Diaz-Cuenca, A
Acta Biomaterialia, 68 (2018) 272-285


The osteogenic and angiogenic responses of organisms to the ionic products of degradation of bioactive glasses (BGs) are being intensively investigated. The promotion of angiogenesis by copper (Cu) has been known for more than three decades. This element can be incorporated to delivery carriers, such as BGs, and the materials used in biological assays. In this work, Cu-containing mesoporous bioactive glass (MBG) in the SiO2-CaO-P2O5compositional system was prepared incorporating 5% mol Cu (MBG-5Cu) by replacement of the corresponding amount of Ca. The biological effects of the ionic products of MBG biodegradation were evaluated on a well-known endothelial cell line, the bovine aorta endothelial cells (BAEC), as well as in an in vivo zebrafish (Danio rerio) embryo assay. The results suggest that ionic products of both MBG (Cu free) and MBG-5Cu materials promote angiogenesis. In vitro cell cultures show that the ionic dissolution products of these materials are not toxic and promote BAEC viability and migration. In addition, the in vivo assay indicates that both exposition and microinjection of zebrafish embryos with Cu free MBG material increase vessel number and thickness of the subintestinal venous plexus (SIVP), whereas assays using MBG-5Cu enhance this effect.

Marzo, 2018 | DOI: 10.1016/j.actbio.2017.12.032

Robust polarization active nanostructured 1D Bragg Microcavities as optofluidic label-free refractive index sensor

Oliva-Ramirez, M; Gil-Rostra, J; Yubero, F; Gonzalez-Elipe, AR
Sensors and Actuators B-Chemical, 256 (2018) 590-599


In this work we report the use of polarization active porous 1D Bragg microcavities (BM) prepared by physical vapor deposition at oblique angles for the optofluidic analysis of liquid solutions. These photonic structures consist of a series of stacked highly porous layers of two materials with different refractive indices and high birefringence. Their operational principle implies filling the pores with the analyzed liquid while monitoring with linearly polarized light the associated changes in optical response as a function of the solution refractive index. The response of both polarization active and inactive BMs as optofluidic sensors for the determination of glucose concentration in water solutions has been systematically compared. Different methods of detection, including monitoring the BM wave retarder behavior, are critically compared for both low and high glucose concentrations. Data are taken in transmission and reflection modes and different options explored to prove the incorporation of these nanostructured transducers into microfluidic systems and/or onto the tip of an optical fiber. This analysis has proven the advantages of the polarization active transducer sensors for the optofluidic analysis of liquids and their robustness even in the presence of light source instabilities or misalignments of the optical system used for detection.

Marzo, 2018 | DOI: 10.1016/j.snb.2017.10.060

CO2 reforming of methane over Ni-Ru supported catalysts: On the nature of active sites by operando DRIFTS study

Alvarez, A; Bobadilla, LF; Garcilaso, V; Centeno, MA; Odriozola, JA
Journal of CO2 utilization, 24 (2018) 509-515


The present paper addresses the nature of the active sites of a bimetallic Ni-Ru supported catalyst on the dry reforming of methane (DRM). The structural characterization by XRD and Raman spectroscopy, along with the reducibility study (TPR-H-2) of the samples, evidenced the existence of a strong Ni-Ru interaction in the bimetallic system. We have assumed that Ru atoms block the most reactive Ni sites (step-edge sites) leaving less reactive centers for methane activation (terraces). In this way, operando DRIFTS measurements revealed that Ru decreases the catalytic activity but favors the carbon gasification and prevents the CO dissociation.

Marzo, 2018 | DOI: 10.1016/j.jcou.2018.01.027

Gold catalyst recycling study in base-free glucose oxidation reaction

Megias-Sayago, C.; Bobadilla, L. F.; Ivanova, S.; Penkova, A.; Centeno, M. A.; Odriozola, J. A.
Catalysis Today, 301 (2018) 72-77


This work is devoted to the study of viability of immobilized gold colloids on carbon as catalysts for the base-free glucose oxidation reaction with a special emphasis made on catalysts' recycling, operational life and possible routes for deactivation/reactivation under batch conditions. The observed catalytic behavior is related to all possible manners of deactivation, like gold metal state changes (particle size agglomeration or leaching), support modifications or active sites blocking by intermediates. In an attempt to recover the initial catalytic activity, the samples are subjected to different treatments such as H2O and NaOH washings and calcination. The failure of the regeneration procedures to recover the initial activity and after detailed catalyst' characterization allows us to find out the main cause of deactivation

Marzo, 2018 | DOI: 10.1016/j.cattod.2017.03.022

Synthesis of Pd-Al/biomorphic carbon catalysts using cellulose as carbon precursor

Cazana, F; Galetti, A; Meyer, C; Sebastian, V; Centeno, MA; Romeo, E; Monzon, A
Catalysis Today, 301 (2018) 226-238


This work presents the results obtained with novel Pd and Pd-Al catalysts supported on carbon, which have been prepared using a biomorphic mineralization technique. The catalyst synthesis procedure includes a stage of thermal decomposition under reductive atmosphere of cellulose previously impregnated with the metallic precursors. We have studied the influence of the temperature and time of decomposition, and of the Al precursor addition, on the textural and catalytic properties. The characterisation results indicate that the preparation method used leads to the formation of carbonaceous supports with a high microporosity (up to 97% micropore volume) and values of the BET surface up to 470 m2/g while maintaining the original external structure. The use of low temperatures (ca. 600 °C) during the decomposition step allows the preparation of highly dispersed catalysts with narrow Pd particle size distributions. However, the thermal decomposition at elevated temperatures (ca. 800 °C) increases the Pd particle size due to the sintering of the metallic phase. This phenomenon is augmented with the decomposition time and is not affected by the presence of Al. Consequently, the catalytic activity of these materials in cyclohexene hydrogenation is strongly affected by the operational conditions used during the thermal decomposition step. Unexpectedly, the more sintered catalysts, i.e. those prepared at 800 °C, show the highest activity. According to the characterization results, this fact can be explained considering that the smaller Pd particles obtained after preparation at e.g. 600 °C are quite inactive because they are confined in the internal structure of the micropores of the support and/or embedded inside the carbon matrix. In contrast, after decomposition at 800 °C, the larger Pd particles formed are placed at the external surface of the catalyst, being accessible to the reactants. In addition, for the specific conditions under which the Pd is accessible, the presence of Al favours the cyclohexene conversion due to the enhancement of the adsorption on the Pd surface as a consequence of a charge transfer phenomenon. These results can serve as a guideline for the preparation of these catalysts based on raw lignocellulosic materials in order to maximize their catalytic performance.

Marzo, 2018 | DOI: 10.1016/j.cattod.2017.05.026

Synthesis and optical properties of environmentally benign and highly uniform NaCe(MoO4)(2) based yellow nanopigments

Laguna, M; Nuñez, NO; Fernandez, M; Ocaña, M
Journal of Alloys and Compounds, 739 (2018) 542-548


A method for the synthesis of uniform and aggregation free NaCeMoO4 based nanospheroids with tunable size is reported. The procedure is based on a precipitation reaction at 120 degrees C for 20 h from solutions containing Na2MoO4, sodium citrate and Ce(NO3)(3) and different amounts of Y(NO3)(3) or Gd(NO3)(3). The role played by the later compounds on the formation of the particles and their morphological and structural characteristics is analyzed through the analysis of the mechanism of particle formation. The chromaticity coordinates of the obtained samples are also evaluated showing that the here reported nanoparticles constitute an ecofriendly alternative to more toxic commercial yellow pigments. The synthesized nanoparticles are also free of aggregation in water suspensions and might be suitable for injet-printing technologies. 

Marzo, 2018 | DOI: 10.1016/j.jallcom.2017.12.158

Investigation of use of coal fly ash in eco-friendly construction materials: fired clay bricks and silica-calcareous non fired bricks

Eliche-Quesada, D; Sandalio-Perez, JA; Martinez-Martinez, S; Perez-Villarejo, L; Sanchez-Soto, PJ
Ceramics International, 44 (2018) 4400-4412


The use of coal fly ash (CFA) as raw material for the manufacture of two construction materials, fired clay bricks and silica-calcareous non-fired bricks, was investigated. Fired clay bricks were manufactured using a commercial clay and different waste ratios (0-50 wt%), moulded at 10 MPa and fired at 1000 degrees C (4 h). Silica-calcareous non fired bricks were prepared using two wastes as raw material: CFA and "geosilex"(G), a hidrated lime residue which comes entirely from acetylene industry waste. Different proportions CFA (80-30 wt%) G (20-70 wt%) were investigated. Raw materials were moulded at 10 MPa and cured in water at room temperature during 28 days. The results indicated that the incorporation of up to 20 wt% of CFA produced fired clay bricks with physical and mechanical properties similar to control bricks without waste. However, additions of a higher amount (30-50 wt%) of residue resulted in a more pronounced decrease in mechanical properties (between 25-50%) due to an increase in open porosity. The technological characterization of the silica-calcareous non fired bricks showed a reduction in the values of bulk density and water absorption when the coal fly ash content decreases. Silica-calcareous non-fired bricks containing between 40 and 60 wt% of CFA had the highest values of compressive strength in the range 46-43 MPa. These silica-calcareous non-fired bricks, 60CFA-40 G, 50CFA-50 G and 40CFA-60 G, presented the optimum amount of pozzolanic materials (SiO2 and Al2O3) in the coal fly ash and calcium hydroxide in the geosilex to give rise to the formation of calcium silicate hydrates and calcium aluminate hydrates, the phases responsible for the mechanical resistance increase of the construction materials. Therefore, CFA-clay fired bricks and silica-calcareous CFA-Geosilex non-fired bricks presented optimal technological properties that attain the quality standards.

Marzo, 2018 | DOI: 10.1016/j.ceramint.2017.12.039

LaFeO3 ceramics as selective oxygen sensors at mild temperature

Jaouali, I; Hamrouni, H; Moussa, N; Nsib, MF; Centeno, MA; Bonavita, A; Neri, G; Leonardi, SG
Ceramics International, 44 (2018) 4183-4189


In this study, an investigation about the oxygen sensing properties of lanthanum orthoferrite (LaFeO3) ceramics is reported. LaFeO3 nanoparticles were synthesized by using tartaric sol-gel route and annealed in air at different temperatures (500, 700 and 900 degrees C). The samples have been characterized by using thermal analysis (TA), BET surface area and porosity, Fourier-transform infrared spectroscopy (FTIR), Raman spectroscopy, X-ray diffraction (XRD), and scanning electron microscopy (SEM). Results of sensing tests indicate that LaFeO3 nanoparticles exhibit good response to oxygen at mild temperatures (300-450 degrees C). The effect of annealing temperature on gas sensing performance was investigated, demonstrating that LaFeO3 ceramics obtained after annealing at 500 degrees C display better characteristics with respect to others. The oxygen sensor developed shows also high stability in humid environment and excellent selectivity to oxygen over other interfering gases such as CO, NO2, CO2, H-2 and ethanol.

Marzo, 2018 | DOI: 10.1016/j.ceramint.2017.11.221

Numerical study of the accuracy of temperature measurement by thermocouples in small-scale reactors

Blay, V; Bobadilla, LF
Chemical Engineering Research & Design, 131 (2018) 545-556


Proper temperature measurement is imperative in any laboratory study if reliable data are to be obtained, particularly in the field of chemical kinetics. In this paper we analyze in silico some typical thermowell configurations used in small-scale reactors by coupling computational fluid dynamics (CFD) with conjugated heat transfer phenomena. This allows us to identify deviations in measurements arising from thermal radiation and self-conductivity in mid and high temperature ranges, in addition to radial temperature gradients. A novel design is proposed and optimized by additional simulation, showing potential for faster and more accurate temperature measurements.

Marzo, 2018 | DOI: 10.1016/j.cherd.2017.06.003

Urban wastewater treatment by using Ag/ZnO and Pt/TiO2 photocatalysts

J.J. Murcia, L.G. Arias Bolivar, H.A. Rojas Sarmiento, E.G. Ávila Martínez, C. Jaramillo Páez, M.A. Lara, J.A. Navío Santos, M.C. Hidalgo López
Environmental Science and Pollution Research (2018) 1-9


In this study, the treatment of wastewater coming from a river highly polluted with domestic and industrial effluents was evaluated. For this purpose, series of photocatalysts obtained by ZnO and TiO2 modification were evaluated. The effect of metal addition and Ti precursor (in the case of the titania series) over the physicochemical and photocatalytic properties of the materials obtained was also analyzed. The evaluation of the photocatalytic activity showed that semiconductor modification and precursor used in the materials synthesis are important factors influencing the physicochemical and therefore the photocatalytic properties of the materials obtained. The water samples analyzed in the present work were taken from a highly polluted river, and it was found that the effectiveness of the photocatalytic treatment increases when the reaction time increases and for both, wastewater samples and isolated Escherichia coli strain follow the next order Pt/TiO2 << ZnO. It was also observed that biochemical and chemical demand oxygen and turbidity significantly decrease after treatment, thus indicating that photocatalysis is a non-selective technology, which can lead to recover wastewater containing different pollutants.

Marzo, 2018 | DOI: 10.1007/s11356-018-1592-3

Biodegradabiliy of spherical mesoporous silica particles (MCM-41) in simulated body fluid (SBF)

Boccardi, E; Philippart, A; Beltran, AM; Schmidt, J; Liverani, L; Peukert, W; Boccaccini, AR
American Mineralogist, 103 (2018) 350-354


Mesoporous silica particles of type MCM-41 (Mobile Composition of Matter No. 41), exhibiting highly ordered mesoporosity (pores with diameter between 2 and 50 nm) and surface roughness, are developed and used as a functional coating on bioactive glass-based scaffolds for bone tissue engineering. The degradability and the mesostructure stability of these novel MCM-41 particles were evaluated. The particles are immersed in simulated body fluid (SBF) for up to 28 days at 37 degrees C, and the variation of the ordered porosity, surface characteristics, and chemical composition of the particles are assessed by SEM-EDX, HRTEM, FTIR, ICP-OES, and pH measurements. The results indicate that the MCM-41 particles are affected by immersion in SBF only during the first few days; however, the surface and the mesopore structure of the particles do not change further with increasing time in SBF. The pore channel diameter increased slightly, confirming the stability of the developed material. The release of dissolved Si-species, which reached a maximum of 260 mg SiO2 per gram of material, could play a key role in gene activation of osteoblast cells and in inducing new bone matrix formation. 

Marzo, 2018 | DOI: 10.2138/am-2018-6281

Self-Assembly of the Nonplanar Fe(III) Phthalocyanine Small-Molecule: Unraveling the Impact on the Magnetic Properties of Organic Nanowires

Filippin, AN; Lopez-Flores, V; Rojas, TC; Saghi, Z; Rico, VJ; Sanchez-Valencia, JR; Espinos, JP; Zitolo, A; Viret, M; Midgley, PA; Barranco, A; Borras, A
Chemistry of Materials, 30 (2018) 879-887


In this article we show for the first time the formation of magnetic supported organic nanowires (ONWs) driven by self-assembly of a nonplanar Fe(III) phthalocyanine chloride (FePcCl) molecule. The ONWs grow by a crystallization mechanism on roughness-tailored substrates. The growth methodology consists of a vapor deposition under low vacuum and mild temperature conditions. The structure, microstructure, and chemical composition of the FePcCl NWs are thoroughly elucidated and compared with those of Fe(II) phthalocyanine NWs by a consistent and complementary combination of advanced electron microscopies and X-ray spectroscopies. In a further step, we vertically align the NWs by conformal deposition of a SiO2 shell. Such orientation is critical to analyze the magnetic properties of the FePcCl and FePc supported NWs. A ferromagnetic behavior below 30 K with an easy axis perpendicular to the phthalocyanine plane was observed in the two cases with the FePcCl nanowires presenting a wider hysteresis. These results open the path to the fabrication of nanostructured one-dimensional small-molecule spintronic devices.

Febrero, 2018 | DOI: 10.1021/acs.chemmater.7b04515

High {0 0 1} faceted TiO2 nanoparticles for the valorization of oxygenated compounds present in aqueous biomass-derived feedstocks

Fernández-Arroyo, A.; Lara, M.A.; Domine, M.E.; Sayagués,M.J.; Navío, J.A.; Hidalgo, M.C.
Journal of Catalysis, 358 (2018) 266-276


{0 0 1} faceted TiO2 catalysts are hydrothermally synthesized by using titanium(IV) isopropoxide and butoxide precursors (ISO and BUT TiO2 samples) together with HF addition. Their activity and stability are evaluated in the catalytic condensation of light oxygenated organic compounds present in an aqueous model mixture simulating a real bio-refinery effluent, under moderate operation conditions. High {0 0 1} faceted TiO2 catalysts show organic products yields superior to those attained with other TiO2 samples (anatase, rutile, and P25). This enhanced catalytic activity relates to their physico-chemical and textural properties, such as high surface area (≈100 m2/g), regular morphology (platelets conformed by partially agglomerated TiO2 nanoparticles), and adequate Lewis acidity. XRD and Raman measurements evidence the unique presence of anatase crystalline phase in both ISO and BUT materials, in which the use of HF during synthesis produces the preferential growth of TiO2 crystals mainly exposing the {0 0 1} plane. This effective {0 0 1} facet exposition directly determines catalytic results. Moreover, TiO2 ISO catalyst shows outstanding stability under reaction conditions, maintaining practically unaltered their activity after several re-uses. In particular, Lewis acid sites present in TiO2 faceted materials are more stable in the presence of organic acids under aqueous environments. This opens new possibilities for the application of these materials in the valorization of light oxygenated compounds present in biomass-derived aqueous effluents.

Febrero, 2018 | DOI: 10.1016/j.jcat.2017.12.018

In situ monitoring of the phenomenon of electrochemical promotion of catalysis

Espinos, JP; Rico, VJ; Gonzalez-Cobos, J; Sanchez-Valencia, JR; Perez-Dieste, V; Escudero, C; de Lucas-Consuegra, A; Gonzalez-Elipe, AR
Journal of Catalysis, 358 (2018) 27-34


In this work we investigate by in-situ near-ambient pressure photoemission (NAPP) spectroscopy the phenomenon of Electrochemical Promotion of Catalysis (EPOC). We studied the reduction and diffusion kinetics of alkaline ions in a solid electrolyte cell formed by a nickel electrode supported on K+-beta-alumina electrolyte. Experiments in ultra-high vacuum and in the presence of steam showed that the amount of potassium atoms supplied to the surface is probably affected by nickel electronic modifications induced by adsorbed OH- groups. It was also deduced that part of the segregated potassium would be adsorbed at inner interfaces where it would be inaccessible to the photoelectron analyzer. A migration mechanism of the promoter is proposed consisting in: (i) the electrochemical reduction of the alkali ions (potassium) at the Ni/solid electrolyte/gas interface; (ii) the spillover of potassium atoms onto the Ni gas-exposed surface; and (iii) the diffusion of potassium atoms to Ni inner grain boundary interfaces.

Febrero, 2018 | DOI: 10.1016/j.jcat.2017.11.027

Calcium-Looping performance of mechanically modified Al2O3-CaO composites for energy storage and CO2 capture

Benitez-Guerrero, M; Valverde, JM; Sanchez-Jimenez, PE; Perejon, A; Perez-Maqueda, LA
Chemical Engineering Journal, 334 (2018) 2343-2355


This work reports the Calcium-Looping (CaL) multicycle performance under energy storage and CO2 capture conditions of different Al-composites prepared by milling mixtures of nanoalumina and natural limestone powders. The micro-and nanostructure of the composites have been analyzed by X-ray diffraction, scanning electron microscopy and high-resolution transmission electron microscopy as affected by the type of CaL conditions employed, either for energy storage in Concentrated Solar Power (CSP) plants or for post-combustion CO2 capture. Two types of calcium aluminates are formed under these diverse CaL conditions. A calcium aluminate with ratio Ca/Al < 1 (Ca4Al6O13) is formed under CaL-CSP conditions, which helps stabilize the CaO microstructure and mitigate pore-plugging. On the other hand, a crystalline phase Ca3Al2O6 is formed (Ca/Al > 1) under CaL-CO2 capture conditions presumably due to the higher calcination temperature, which withdraws from the sorbent a relatively higher amount of active Ca. Moreover, the addition of nano-alumina, and the consequent generation of calcium aluminate, affects in a diverse way the microstructure and morphology of the CaO particles as depending on the CaL application, which critically modifies the performance of the composites.

Febrero, 2018 | DOI: 10.1016/j.cej.2017.11.183

Experimental measurement of the filtration efficiency and pressure drop of wall-flow diesel particulate filters (DPF) made of biomorphic Silicon Carbide using laboratory generated particles

Orihuela, MP; Gomez-Martin, A; Miceli, P; Becerra, JA; Chacartegui, R; Fino, D
Applied Thermal Engineering, 131 (2018) 41-53


Biomorphic Silicon Carbide (bioSiC) has been recently introduced in the scope of porous ceramic substrates for hot gas filtration applications, where it has demonstrated to have good thermal and mechanical properties, and a high potential to meet the requirements for current Diesel Particulate Filters (DPF). In this experimental study, a small wall-flow bioSiC diesel filter was characterized using a soot generator, the particle size distribution of which being similar to the one generated by a diesel engine. The bioSiC samples were manufactured from Medium Density Fiberboard (MDF) following a general manufacturing procedure for bioSiC ceramics, but paying special attention in the mechanizing stage to the geometry and optimal design of the honeycomb structure required for diesel engine applications. The samples had a cell density of 57.59 cell/cm(2) (371.6 cpsi), a square cross section of 9.2 x 9.2 mm, and a length of 31 mm. To generate the particle laden stream and perform the filtration tests, a synthetic Soot Generator (SG) was used. Tests were performed under controlled and reproducible conditions, with a fixed gas flow rate of 5 LPM and a soot mass flow rate of 4 mg/h. The filtration efficiency was determined with the aid of a Scanning Mobility Particle Sizer (SMPS) from the measurements of the particle concentration upstream and downstream the filter samples. During the soot loading process, the pressure drop was also monitored. The results show that, in the initial stage (clean filter), bioSiC wall-flow DPFs may have a filtration efficiency between 0.7 and 0.85 and a pressure drop of around 2 kPa for a normalized wall velocity of 0.01 m/s at ambient temperature. The filtration performance of wall-flow bioSiC particle filters showed in this work can help us to better understand their real potential for automotive applications. 

Febrero, 2018 | DOI: 10.1016/j.applthermaleng.2017.11.149

Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study

Ayala, R; Martinez, JM; Pappalardo, RR; Refson, K; Marcos, ES
Journal of Physical Chemistry A, 122 (2018) 1905-1915


Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular dynamics simulations. While the Bi(III) aqua ion is stable in pure water, there is an increasing degree of hydrolysis with the number of hydroxide anions in the medium. This is accompanied by a monotonic decrease of the total coordination number to an asymptotic value of similar to 6, reached under extreme basicity conditions. Comparison of the simulated Bi(III) hydrolyzed species with the experimental species distribution at different degrees of basicity suggests that, at the PBE/DFT level of theory here employed, liquid water shows an overly acidic character. Predictions of theoretical EXAFS and XANES spectra were generated from the AIMD trajectories for different Bi hydrolyzed species, [Bi(HO)(m)(H2O)(n)](3-m+), m = 0-3 and n = 7-2. Comparison with available experimental spectra is presented. Spectral features joined to the degree of hydrolysis and hydration are analyzed.

Febrero, 2018 | DOI: 10.1021/acs.jpca.7b12402