Publications

@article{Renda2021,

title = {Biochar as support in catalytic CO2 methanation: Enhancing effect of CeO2 addition},

author = {Simona Renda and Christian {Di Stasi} and Joan Josep Manyà and Vincenzo Palma},

url = {https://linkinghub.elsevier.com/retrieve/pii/S2212982021003073},

doi = {10.1016/J.JCOU.2021.101740},

issn = {2212-9820},

year  = {2021},

date = {2021-11-01},

journal = {Journal of CO2 Utilization},

volume = {53},

pages = {101740},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Greco2021,

title = {Importance of pyrolysis temperature and pressure in the concentration of polycyclic aromatic hydrocarbons in wood waste-derived biochars},

author = {Gianluca Greco and María Videgain and Christian {Di Stasi} and Elisabet Pires and Joan Josep Manyà},

doi = {10.1016/J.JAAP.2021.105337},

issn = {0165-2370},

year  = {2021},

date = {2021-10-01},

journal = {Journal of Analytical and Applied Pyrolysis},

volume = {159},

pages = {105337},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Abian2021,

title = {Study of the oxidation of ammonia in a flow reactor. Experiments and kinetic modeling simulation},

author = {María Abián and Mario Benés and A de Goñi and B Muñoz and María U Alzueta},

doi = {10.1016/J.FUEL.2021.120979},

issn = {0016-2361},

year  = {2021},

date = {2021-09-01},

journal = {Fuel},

volume = {300},

pages = {120979},

publisher = {Elsevier},

abstract = {The present work is focused on the analysis of the ammonia oxidation process and the formation of main nitrogen oxides (NO, NO2 and N2O) over a wide range of temperatures and O2 reaction environments. Experiments are performed at atmospheric pressure in a laboratory quartz tubular flow reactor, covering the temperature range of 875 to 1450 K and for different air excess ratios (from pyrolysis to very oxidizing conditions). The experimental results are simulated and interpreted in terms of a detailed chemical-kinetic mechanism. Reaction path and sensitivity analyses are used to delineate the NH3 oxidation scheme.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Alzueta2021,

title = {Interaction of NH3 and NO under combustion conditions. Experimental flow reactor study and kinetic modeling simulation},

author = {María U Alzueta and L Ara and VD Mercader and M Delogu and Rafael Bilbao},

url = {https://linkinghub.elsevier.com/retrieve/pii/S001021802100434X},

doi = {10.1016/J.COMBUSTFLAME.2021.111691},

issn = {0010-2180},

year  = {2021},

date = {2021-08-01},

journal = {Combustion and Flame},

pages = {111691},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Stasi2021,

title = {Wheat-Straw-Derived Activated Biochar as a Renewable Support of Ni-CeO2 Catalysts for CO2 Methanation},

author = {Christian {Di Stasi} and Simona Renda and Gianluca Greco and Belén González and Vincenzo Palma and Joan Josep Manyà},

url = {https://www.mdpi.com/2071-1050/13/16/8939/htm https://www.mdpi.com/2071-1050/13/16/8939},

doi = {10.3390/SU13168939},

year  = {2021},

date = {2021-08-01},

journal = {Sustainability 2021, Vol. 13, Page 8939},

volume = {13},

number = {16},

pages = {8939},

publisher = {Multidisciplinary Digital Publishing Institute},

abstract = {Ceria- and urea-doped activated biochars were used as support for Ni-based catalysts for CO2 methanation purposes. Different materials were prepared and tested to find the best catalytic formulation. After several CO2 methanation experiments—carried out at 0.35–1.0 MPa and 300–500 °C—it was found that the most suitable catalyst was a wheat-straw-derived activated biochar loaded with 30 wt.% of CeO2 and 20 wt.% of Ni. Using this catalyst, a CO2 conversion of 65% with a CH4 selectivity of 95% was reached at 1.0 MPa, 400 °C, and 13,200 h−1. From the study of the influence of the gas hourly space velocity, it was deduced that the most likely reaction mechanism was a reverse water–gas shift reaction, followed by CO hydrogenation. N-doping of the carbon support as an alternative to the use of ceria was also investigated. However, both CO2 conversion and selectivity toward CH4 values were clearly lower than those obtained for the ceria-containing catalyst cited above. The outcomes of this work indicate that a renewable biomass-derived support can be effectively employed in the catalytic conversion of CO2 to methane.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Romero2021,

title = {Moodle and Socrative quizzes as formative aids on theory teaching in a chemical engineering subject},

author = {Enrique Romero and Lucía García and Jesús Ceamanos},

doi = {10.1016/j.ece.2021.03.001},

issn = {17497728},

year  = {2021},

date = {2021-07-01},

journal = {Education for Chemical Engineers},

volume = {36},

pages = {54--64},

publisher = {Elsevier B.V.},

abstract = {There is a majority opinion on the positive influence of using technologies in teaching. However, few studies account for their effect on students' final grades. Traditional theory teaching often shows a lack of students' motivation, engagement and self-efficacy. A way to improve these is to include quizzes, which may allow students to gain in skills acquisition feedback and self-regulation, and to control their own way to construct knowledge. The suggested methodology embeds quizzes and tests through two ICT, each one with a different strategy. One is the use of quick and real-time quizzes with Socrative, focused in promoting motivation and engagement in the classroom. The second is the use of tests with Moodle for a longer time scale (blocks of lessons). Both tests and quizzes were designed as formative activities: the students are able to gain feed-back, weaknesses identification and better programming of their work. Three ‘tools' (one Moodle test; three Socrative quizzes; no tool/only traditional teaching) were rotated among three different cohorts and blocks in a Chemical Engineering subject (n=49 students). Effects on the students' learning outcomes (grades) at the final theory exam were evaluated by blocks. A paired-data one-factor ANOVA test showed no significant statistical differences in using Moodle tests or Socrative quizzes or not. Some possible negative influences over data were identified and improvements for further study have been suggested. An intensification of quizzes and tests could be relevant. Although no significant improvement over grades was obtained, the use of both tools was positively valued for students and instructors. Surveys' results showed that the proposed methodology may create a more attractive and self-regulated educational environment. However, this study supports that students' previous perceptions about the tools may condition their final perceptions over the ICTs real aid for learning and their future academic outcomes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DiStasi2021,

title = {Optimization of the operating conditions for steam reforming of slow pyrolysis oil over an activated biochar-supported Ni–Co catalyst},

author = {Christian {Di Stasi} and Marta Cortese and Gianluca Greco and Simona Renda and Belén González and Vincenzo Palma and Joan Josep Manyà},

url = {https://linkinghub.elsevier.com/retrieve/pii/S0360319921020450},

doi = {10.1016/j.ijhydene.2021.05.193},

issn = {03603199},

year  = {2021},

date = {2021-06-01},

journal = {International Journal of Hydrogen Energy},

publisher = {Pergamon},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Adanez-Rubio2021,

title = {Exploratory study of polycyclic aromatic hydrocarbons occurrence and distribution in manure pyrolysis products},

author = {Iñaki Adánez-Rubio and Isabel Fonts and P de Blas and Fausto Viteri and Gloria Gea and María U Alzueta},

url = {https://linkinghub.elsevier.com/retrieve/pii/S0165237021000644},

doi = {10.1016/j.jaap.2021.105078},

issn = {01652370},

year  = {2021},

date = {2021-05-01},

journal = {Journal of Analytical and Applied Pyrolysis},

volume = {155},

pages = {105078},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Videgain-Marco2021,

title = {The effects of biochar on indigenous arbuscular mycorrhizae fungi from agroenvironments},

author = {María Videgain and Pedro Marco-Montori and Clara Martí-Dalmau and María Del Carmen Jaizme-Vega and Joan Josep Manyà and Francisco Javier García-Ramos},

url = {https://doi.org/10.3390/plants10050950},

doi = {10.3390/plants10050950},

issn = {22237747},

year  = {2021},

date = {2021-05-01},

journal = {Plants},

volume = {10},

number = {5},

pages = {950},

publisher = {MDPI AG},

abstract = {The effects of biochar on soil–plant–microorganisms systems are currently being extensively investigated. Considering that arbuscular mycorrhizal fungi (AMF) play an essential role in nutrient dynamics, the present study aims at understanding vine shoot-derived biochar effects on AMF activity and the impact of their multiplication in soils on water-stress resistance of plants. Three agronomic tests were performed in greenhouse pots. The first experiment evaluated the effects of three factors: final pyrolysis temperature for biochar production (400◦ C and 600◦ C), application rate (0 weight-wt.-% as a control, 1.5 wt. %, and 3.0 wt. %) and texture of the growing media (sandy-loam and clay-loam origin) on AMF, microbial communities and phosphatase activity. In the second experiment, an indigenous consortium of AMF was multiplied through the solid substrate method and sorghum as a trap plant with biochar addition. This process was compared to a control treatment without biochar. Obtained inocula were tested in a third experiment with lettuce plants under different water irrigation conditions. Results from the first experiment showed a general increase in AMF activity with the addition of the biochar produced at 400◦ C in the sandy-loam texture substrate. Results of the second experiment showed that the biochar addition increased AMF root colonization, the number of AMF spores and AMF infective potential. Results of the third experiment showed that biochar-derived AMF inoculum increased AMF root colonization, AMF spores, dry biomass and the SPAD index in a lettuce crop under low-water irrigation conditions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pelucchi2021,

title = {Pyrolysis and combustion chemistry of pyrrole, a reference component for bio-oil surrogates: Jet-stirred reactor experiments and kinetic modeling},

author = {Matteo Pelucchi and Suphaporn Arunthanayothin and Yu Song and Olivier Herbinet and Alessandro Stagni and Hans-Heinrich Carstensen and Tiziano Faravelli and Frédérique Battin-Leclerc},

url = {https://dx.doi.org/10.1021/acs.energyfuels.0c03874},

doi = {10.1021/acs.energyfuels.0c03874},

issn = {15205029},

year  = {2021},

date = {2021-05-01},

journal = {Energy and Fuels},

volume = {35},

number = {9},

pages = {7265--7284},

publisher = {American Chemical Society},

abstract = {Fast-pyrolysis bio-oils (FPBOs) obtained from lignocellulosic biomass are gaining attention as sustainable fuels for various applications, including the transport sector and power production. A significant fraction of bio-oils is constituted by nitrogen-containing compounds (N fuels) that should be considered when developing surrogate models for FPBOs. Moreover, the content of N fuels in FPBOs is expected to strongly contribute to the production of nitrogen oxides (NOx) directly from fuel-bound nitrogen (fuel NOx), in addition to the thermal NOx formation pathways typical of high-temperature combustion conditions. This work investigates the pyrolysis and combustion chemistry of pyrrole (C4H5N), a candidate reference fuel component for FPBO surrogate models. Speciation measurements in an atmospheric pressure jet-stirred reactor have been performed for both pyrolysis and oxidation conditions. Pyrolysis experiments have been performed for 1% pyrrole/helium mixtures over the temperature range T = 925.1200 K. Oxidation experiments were carried out for 1% pyrrole/oxygen/helium mixtures at three equivalence ratios ($phi$ = 0.5, 1.0, and 2.0) over the temperature range T = 700. 1200 K. These new data significantly extend the number of experimental targets for kinetic model validation available at present for pyrrole combustion. After a thorough revision of previous theoretical and kinetic modeling studies, a preliminary kinetic model is developed and validated by means of comparison to new experimental data and those previously reported in the literature. The rate of production and sensitivity analyses highlight important pathways deserving further investigations for a better understanding of pyrrole and, more in general, N fuel combustion chemistry. A critical discussion on experimental challenges to be faced when dealing with pyrrole is also reported, encouraging further experimental investigation with advanced diagnostics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Macias2021,

title = {Modeling a fluidized bed reactor by integrating various scales: Pore, particle, and reactor},

author = {Robert J Macías and Juan C Maya and Farid Chejne and Zainab Afailal and Jesús Arauzo},

url = {https://doi.org/10.1002/aic.17199},

doi = {10.1002/aic.17199},

issn = {15475905},

year  = {2021},

date = {2021-05-01},

journal = {AIChE Journal},

volume = {67},

number = {5},

pages = {44842--210},

publisher = {John Wiley and Sons Inc},

abstract = {This work proposes a novel population-balance based model for a bubbling fluidized bed reactor. This model considers two continuum phases: bubble and emulsion. The evolution of the bubble size distribution was modeled using a population balance, considering both axial and radial motion. This sub-model involves a new mathematical form for the aggregation frequency, which predicts the migration of bubbles from the reactor wall toward the reactor center. Additionally, reacting particles were considered as a Lagrangian phase, which exchanges mass with emulsion phases. For each particle, the variation of the pore size distribution was also considered. The model presented here accurately predicted the experimental data for biochar gasification in a lab-scale bubbling fluidized bed reactor. Finally, the aggregation frequency is shown to serve as a scaling parameter.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Colom-Diaz2021b,

title = {Conversion of H2S/O2/NO mixtures at different pressures. Experiments and kinetic modeling},

author = {Juan Manuel Colom-Díaz and Ángela Millera and Rafael Bilbao and María U Alzueta},

doi = {10.1016/j.fuel.2020.120060},

issn = {00162361},

year  = {2021},

date = {2021-04-01},

journal = {Fuel},

volume = {290},

pages = {120060},

publisher = {Elsevier Ltd},

abstract = {The present study deals with the oxidation of H2S/NO mixtures, in the temperature range of 475–1400 K, at atmospheric pressure and 20 bar of manometric pressure. The experiments have been performed in two different set-ups, using tubular flow reactors, for different air excess ratios ($łambda$H2S = 0.3–6). A kinetic model has been updated with recent reactions from the literature. When NO is present, the oxidation of H2S at atmospheric pressure proceeds at slightly higher temperatures (25 K) with respect to neat H2S oxidation. At high pressure (20 bar), the experiments of the oxidation of H2S in the absence and presence of NO have been performed only at oxidizing conditions ($łambda$H2S = 2 and $łambda$H2S = 6), in order to avoid sulfur formation under reducing conditions. The outcomes of these experiments show that, in presence of NO, at the lowest temperature considered (475 K), at least 50% of H2S conversion for $łambda$H2S = 2 and 90% for $łambda$H2S = 6 is obtained. In order to further evaluate the influence of the presence of NO in H2S oxidation, additional experiments of neat NO oxidation have been performed. As NO2 formation is favored at high pressures and high O2 concentrations, the NO2-H2S interaction is thought to be responsible for the consumption of H2S, even at low temperatures (475 K). While the kinetic mechanism is able to reproduce the experimental results at atmospheric pressure, discrepancies are more relevant at high pressure (20 bar).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Raso2021,

title = {Aqueous phase hydrogenolysis of glycerol over Ni/Al-Fe catalysts without external hydrogen addition},

author = {Raquel Raso and Lucía García and Joaquín Ruiz and Miriam Oliva and Jesús Arauzo},

doi = {10.1016/j.apcatb.2020.119598},

issn = {09263373},

year  = {2021},

date = {2021-04-01},

journal = {Applied Catalysis B: Environmental},

volume = {283},

pages = {119598},

publisher = {Elsevier B.V.},

abstract = {The present work studied the aqueous phase hydrogenolysis (APH) of glycerol (a by-product of biodiesel manufacturing) without external hydrogen addition to produce value-added products. A series of catalysts based on 28 molar % of Ni were prepared through co-precipitation by changing the Al/Fe molar ratio. The calcined and used catalysts were characterized by several techniques (ICP-OES, N2-physisorption, XRD, H2-TPR, NH3-TPD, FESEM and STEM). This work examines the effects of the molar ratio of Al/Fe on the physicochemical characteristics of Ni/Al-Fe catalysts and during the APH of glycerol. All the catalysts showed low carbon yields to gases and high carbon yields to liquid products, mainly 1,2-propanediol, acetol and ethylene glycol. Ni/Al3Fe1 catalyst gave the best performance in the APH of glycerol: the highest glycerol conversion (42.31 %), carbon yield to gases (6.57 %) and carbon yield to liquids (30.45%). 1,2-propanediol was the liquid product with the highest carbon selectivity (70.89%).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Colom-Diaz2021,

title = {New results of H2S oxidation at high pressures. Experiments and kinetic modeling},

author = {Juan Manuel Colom-Díaz and Ángela Millera and Rafael Bilbao and María U Alzueta},

url = {https://linkinghub.elsevier.com/retrieve/pii/S0016236120322572},

doi = {10.1016/j.fuel.2020.119261},

issn = {00162361},

year  = {2021},

date = {2021-02-01},

journal = {Fuel},

volume = {285},

pages = {119261},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Colom-Diaz2021b,

title = {Oxidation of H2S and CH3SH in a jet-stirred reactor: Experiments and kinetic modeling},

author = {Juan Manuel Colom-Díaz and María U Alzueta and Z Zeng and M Altarawneh and B Z Dlugogorski},

doi = {10.1016/j.fuel.2020.119258},

issn = {00162361},

year  = {2021},

date = {2021-01-01},

journal = {Fuel},

volume = {283},

publisher = {Elsevier Ltd},

abstract = {This contribution reports experimental measurements of the oxidation of H2S and CH3SH, under atmospheric pressure in a jet-stirred reactor (JSR), in the temperature range of 600–1100 K and for stoichiometric and oxidizing conditions. We update a recent kinetic model, originally developed based on the measurements of oxidation of H2S and CH3SH in a tubular flow-reactor and apply it to simulate the experimental data. The CH3SH subset of the kinetic model features new reactions based on a recent theoretical work and the rate parameters proposed in the present investigation. The oxidation of CH3SH proceeds mainly through an intersystem crossing process that leads to the formation of sulfine (CH2SO). The unimolecular decomposition of CH2SO in two competing reactions produces CO + H2S and COS + H2. The results from the model concur well with the experimental measurements, both from the present work and from the literature. We demonstrate that, both H2S and CH3S exhibit a similar ignition temperature, due to the initiation step that involves the abstraction of H initially bonded to sulfur. It is expected that, the results from the present investigation find application in processing of sour gas, including shale gas, especially in the direct combustion of the gas (i.e., without purification) for energy production.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Manya2021,

title = {Assessing the Importance of Pyrolysis Process Conditions and Feedstock Type on the Combustion Performance of Agricultural-Residue-Derived Chars},

author = {Joan Josep Manyà and Darío Alvira and María Videgain and Gozde Duman and Jale Yanik},

url = {https://dx.doi.org/10.1021/acs.energyfuels.0c04180},

doi = {10.1021/acs.energyfuels.0c04180},

year  = {2021},

date = {2021-01-01},

journal = {Energy & Fuels},

publisher = {American Chemical Society},

abstract = {The combustion performance of chars derived from vine shoots, wheat straw, and corn stover was investigated to assess the influence of both the biomass precursor and pyrolysis operating conditions. Chars were produced through slow pyrolysis at different peak temperatures (350 and 500 °C), pressures (0.1 and 0.5 MPa), and residence times of the vapor phase (50 and 150 s). From the thermogravimetric curves obtained under air, the combustion performance index (S) was calculated for each char. Apparent kinetics were also estimated using the Coats−Redfern method and assuming an F3/2 reaction model. Results show that the combustion patterns of chars were more influenced by the type of feedstock than by the pyrolysis conditions. Corn stover appeared to be the most interesting feedstock in order to produce chars with tuned reactivity. Results from partial least-squares (PLS) regression revealed that the most important factors affecting S were the contents of potassium (negative effect) and cellulose (positive effect) in the original biomass.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Benes2021,

title = {Experimental Study of the Pyrolysis of NH3under Flow Reactor Conditions},

author = {Mario Benés and Guillermo Pozo and María Abián and Ángela Millera and Rafael Bilbao and María U Alzueta},

url = {https://dx.doi.org/10.1021/acs.energyfuels.0c03387},

doi = {10.1021/acs.energyfuels.0c03387},

issn = {15205029},

year  = {2021},

date = {2021-01-01},

journal = {Energy and Fuels},

publisher = {American Chemical Society},

abstract = {The possibility of using ammonia (NH3), as a fuel and as an energy carrier with low pollutant emissions, can contribute to the transition to a low-carbon economy. To use ammonia as fuel, knowledge about the NH3 conversion is desired. In particular, the conversion of ammonia under pyrolysis conditions could be determinant in the description of its combustion mechanism. In this work, pyrolysis experiments of ammonia have been performed in both a quartz tubular flow reactor (900-1500 K) and a non-porous alumina tubular flow reactor (900-1800 K) using Ar or N2 as bath gas. An experimental study of the influence of the reactor material (quartz or alumina), the bulk gas (N2 or Ar), the ammonia inlet concentration (1000 and 10a 000 ppm), and the gas residence time [2060/T (K)-8239/T (K) s] on the pyrolysis process has been performed. After the reaction, the resulting compounds (NH3, H2, and N2) are analyzed in a gas chromatograph/thermal conductivity detector chromatograph and an infrared continuous analyzer. Results show that H2 and N2 are the main products of the thermal decomposition of ammonia. Under the conditions of the present work, differences between working in a quartz or non-porous alumina reactor are not significant under pyrolysis conditions for temperatures lower than 1400 K. Neither the bath gas nor the ammonia inlet concentration influence the ammonia conversion values. For a given temperature and under all conditions studied, conversion of ammonia increases with an increasing gas residence time, which results into a narrower temperature window for NH3 conversion.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lozano2021,

title = {Influence of the Ni-Co/Al-Mg catalyst loading in the continuous aqueous phase reforming of the bio-oil aqueous fraction},

author = {Pablo Lozano and Ana I Simón and Lucía García and Joaquín Ruiz and Miriam Oliva and Jesús Arauzo},

url = {https://doi.org/10.3390/pr9010081},

doi = {10.3390/pr9010081},

issn = {22279717},

year  = {2021},

date = {2021-01-01},

journal = {Processes},

volume = {9},

number = {1},

pages = {1--17},

publisher = {MDPI AG},

abstract = {The effect of catalyst loading in the Aqueous Phase Reforming (APR) of bio-oil aqueous fraction has been studied with a Ni-Co/Al-Mg coprecipitated catalyst. Because of the high content of water in the bio-oil aqueous fraction, APR could be a useful process to convert this fraction into valuable products. Experiments of APR with continuous feeding of aqueous solution of acetol, butanol and acetic acid as the only compound, together with a simulated and a real aqueous fraction of bio-oil, were carried out. Liquid products in the liquid effluent of the APR model compounds were quantified and the reaction pathways were revised. The increase of catalyst loading produced an increase of gas production and a gas with higher alkanes content. Acetol was the compound with the highest reactivity while the conversion of acetic acid was very low. The presence of acetic acid in the feed caused catalyst deactivation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2021,

title = {Special Issue in Memory of Professor Mário Costa},

author = {Minghou Xu and Peter Glarborg and María U Alzueta and Marcus Aldén and Hongwei Wu},

url = {https://pubs.acs.org/doi/full/10.1021/acs.energyfuels.1c00826},

doi = {10.1021/ACS.ENERGYFUELS.1C00826},

year  = {2021},

date = {2021-01-01},

journal = {Energy & Fuels},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Colom-Diaz2021b,

title = {Oxidation of H2S and CH3SH in a jet-stirred reactor: Experiments and kinetic modeling},

author = {Juan Manuel Colom-Díaz and María U Alzueta and Z Zeng and M Altarawneh and B Z Dlugogorski},

doi = {10.1016/J.FUEL.2020.119258},

issn = {0016-2361},

year  = {2021},

date = {2021-01-01},

journal = {Fuel},

volume = {283},

pages = {119258},

publisher = {Elsevier},

abstract = {This contribution reports experimental measurements of the oxidation of H2S and CH3SH, under atmospheric pressure in a jet-stirred reactor (JSR), in the temperature range of 600–1100 K and for stoichiometric and oxidizing conditions. We update a recent kinetic model, originally developed based on the measurements of oxidation of H2S and CH3SH in a tubular flow-reactor and apply it to simulate the experimental data. The CH3SH subset of the kinetic model features new reactions based on a recent theoretical work and the rate parameters proposed in the present investigation. The oxidation of CH3SH proceeds mainly through an intersystem crossing process that leads to the formation of sulfine (CH2SO). The unimolecular decomposition of CH2SO in two competing reactions produces CO + H2S and COS + H2. The results from the model concur well with the experimental measurements, both from the present work and from the literature. We demonstrate that, both H2S and CH3S exhibit a similar ignition temperature, due to the initiation step that involves the abstraction of H initially bonded to sulfur. It is expected that, the results from the present investigation find application in processing of sour gas, including shale gas, especially in the direct combustion of the gas (i.e., without purification) for energy production.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}