Search Results - "Bentria, El Tayeb"

Hydrogen Bonding and Stability of Hybrid Organic-Inorganic Perovskites by El-Mellouhi, Fedwa, Marzouk, Asma, Bentria, El Tayeb, Rashkeev, Sergey N., Kais, Sabre, Alharbi, Fahhad H.

“…In the past few years, the efficiency of solar cells based on hybrid organic–inorganic perovskites has exceeded the level needed for commercialization…”
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Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron by Bentria, El Tayeb, Akande, Salawu Omotayo, Ramesh, Abitha, Laycock, Nicholas, Hamer, Wouter, Normand, Mousseau, Becquart, Charlotte, Bouhali, Othmane, El-Mellouhi, Fedwa

“…Snapshot of the metal/syngas system simulated using extended ReaxFF formalism in the molecular dynamics framework at 800 ps. The Fe multi grain system is…”
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Toward a better understanding of the enhancing/embrittling effects of impurities in Nickel grain boundaries by Bentria, El Tayeb, Lefkaier, Ibn Khaldoun, Benghia, Ali, Bentria, Bachir, Kanoun, Mohammed Benali, Goumri-Said, Souraya

“…The fracture path follows grain boundaries (GB) in most metallic system under tensile test. In general, impurities, even in ppm concentration, that segregate…”
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Accelerating the Design of Photocatalytic Surfaces for Antimicrobial Application: Machine Learning Based on a Sparse Dataset by Heesoo Park, El Tayeb Bentria, Sami Rtimi, Abdelilah Arredouani, Halima Bensmail, Fedwa El-Mellouhi

“…Nowadays, most experiments to synthesize and test photocatalytic antimicrobial materials are based on trial and error. More often than not, the mechanism of…”
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Computational demystification of iron carbonyls formation under syngas environment by Bentria, El Tayeb, Shenai, Prathamesh Mahesh, Sanvito, Stefano, Park, Heesoo, Béland, Laurent Karim, Laycock, Nicholas, El Mellouhi, Fedwa

“…Iron pentacarbonyl (IPC) gas forms upon the reaction of carbon monoxide with Fe containing metallic surfaces under gas reforming conditions. IPC formation can…”
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Hydrogen bonding: a mechanism for tuning electronic and optical properties of hybrid organic–inorganic frameworks by El-Mellouhi, Fedwa, Bentria, El Tayeb, Marzouk, Asma, Rashkeev, Sergey N, Kais, Sabre, Alharbi, Fahhad H

“…The field of hybrid inorganic–organic framework materials is one of the fastest growing fields in materials science because their enormous structural and…”
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Oxychalcogenide Perovskite Solar Cells: A Multiscale Design Approach by Park, Heesoo, Baloch, Ahmer A. B., Bentria, El Tayeb, Rashkeev, Sergey N., Alharbi, Fahhad H., El-Mellouhi, Fedwa

“…Herein, a multiscale approach is used to design solar cells with oxychalcogenide perovskite absorbers by combining atomistic calculations and macroscale device…”
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The effect of vanadium impurity on Nickel Σ5(012) grain boundary by Bentria, EL Tayeb, Lefkaier, Ibn Khaldoun, Bentria, Bachir

“…We report first-principle density functional theory investigation on the effect of vanadium impurity in the nickel Σ5(012) symmetrical tilt grain boundary (GB)…”
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Searching for the rate determining step of the H2S reaction on Fe (110) surface by Akande, Salawu Omotayo, Bentria, El Tayeb, Bouhali, Othmane, El-Mellouhi, Fedwa

“…[Display omitted] •Adsorption of S on Fe surface blocks sites responsible of steel carburization.•Accounting for competiting adsorption sites of H2S impact the…”
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Controlling surface chemistry of CO reactions on Fe surface by S blocking: A first-principles and microkinetic studies by Akande, Salawu Omotayo, Bentria, El Tayeb, Ramesh, Abitha, Laycock, Nicholas, Bouhali, Othmane, El-Mellouhi, Fedwa

“…A combination of plane waves first principles approach and microkinetics are employed to study the energetic and kinetics of Fe (110) surface with adsorbates…”
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Enhancing Intrinsic Stability of Hybrid Perovskite Solar Cell by Strong, yet Balanced, Electronic Coupling by El-Mellouhi, Fedwa, Bentria, El Tayeb, Rashkeev, Sergey N., Kais, Sabre, Alharbi, Fahhad H.

“…In the past few years, the meteoric development of hybrid organic–inorganic perovskite solar cells (PSC) astonished the community. The efficiency has already…”
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Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation by Chakrabarty, Aurab, Bentria, El Tayeb, Omotayo, Salawu Akande, Bouhali, Othmane, Mousseau, Normand, Becquart, Charlotte S., El Mellouhi, Fedwa

“…The adsorption and dissociation of hydrocarbons on metallic surfaces during catalytic reactions in a steam reforming furnace often lead to the carburization of…”
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Capturing the Iron Carburization Mechanisms from the Surface to Bulk by Bentria, El Tayeb, Akande, Salawu Omotayo, Becquart, Charlotte S, Mousseau, Normand, Bouhali, Othmane, El-Mellouhi, Fedwa

“…Reactive force field molecular dynamics is a powerful tool to simulate large-scale reactive events such as catalytic reactions and metallic corrosion,…”
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Reduced work function of graphene by metal adatoms by Legesse, Merid, Mellouhi, Fedwa El, Bentria, El Tayeb, Madjet, Mohamed E., Fisher, Timothy S., Kais, Sabre, Alharbi, Fahhad H.

“…[Display omitted] •Using DFT, the maximum reduction of graphene workfunction is investigated. This is important for many applications.•The calculations show…”
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Reduced work function of graphene by metal adatoms by Legesse, Merid, Mellouhi, Fedwa El, Bentria, El Tayeb, Madjet, Mohamed E, Fisher, Timothy S, Kais, Sabre, Alharbi, Fahhad H

“…Applied Surface Science, Vol. 394, pp. 98-107, 2017 In this paper, the work function of graphene doped by different metal adatoms and at different…”
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The role of emerging grain boundary at iron surface, temperature and hydrogen on metal dusting initiation by Bentria, El Tayeb, N'tsouaglo, Gawonou K., Becquart, Charlotte S., Bouhali, Othmane, Mousseau, Normand, El-Mellouhi, Fedwa

“…We conduct a multiscale modeling of different iron systems exposed to carbon-rich atmospheres by means of density functional theory and reactive molecular…”
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Back Cover: Solar Cell Materials by Design: Hybrid Pyroxene Corner‐Sharing VO 4 Tetrahedral Chains (ChemSusChem 9/2017) by El‐Mellouhi, Fedwa, Akande, Akinlolu, Motta, Carlo, Rashkeev, Sergey N., Berdiyorov, Golibjon, Madjet, Mohamed El‐Amine, Marzouk, Asma, Bentria, El Tayeb, Sanvito, Stefano, Kais, Sabre, Alharbi, Fahhad H.

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Solar Cell Materials by Design: Hybrid Pyroxene Corner‐Sharing VO4 Tetrahedral Chains by El‐Mellouhi, Fedwa, Akande, Akinlolu, Motta, Carlo, Rashkeev, Sergey N., Berdiyorov, Golibjon, Madjet, Mohamed El‐Amine, Marzouk, Asma, Bentria, El Tayeb, Sanvito, Stefano, Kais, Sabre, Alharbi, Fahhad H.

“…Hybrid organic–inorganic frameworks provide numerous combinations of materials with a wide range of structural and electronic properties, which enable their…”
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Oxychalcogenide Perovskite Solar Cells: A Multiscale Design Approach by Park, Heesoo, Baloch, Ahmer A. B., Bentria, El Tayeb, Rashkeev, Sergey N., Alharbi, Fahhad H., El-Mellouhi, Fedwa

“…A multiscale approach illustrates the high power conversion efficiency (PCE) of a solar cells with oxychalcogenide perovskites. Based on the atomistic‐scale…”
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Back Cover: Solar Cell Materials by Design: Hybrid Pyroxene Corner‐Sharing VO4 Tetrahedral Chains (ChemSusChem 9/2017) by El‐Mellouhi, Fedwa, Akande, Akinlolu, Motta, Carlo, Rashkeev, Sergey N., Berdiyorov, Golibjon, Madjet, Mohamed El‐Amine, Marzouk, Asma, Bentria, El Tayeb, Sanvito, Stefano, Kais, Sabre, Alharbi, Fahhad H.

“…The Back Cover picture shows hybrid pyroxene corner‐sharing VO4 tetrahedral chains that were screened as potential solar‐cell active materials using electronic…”
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