Ab initio screening of zeolite Y formulations for efficient adsorption of thiophene in presence of benzene

Structure and Quantification of Edge Sites of WS 2 /Al 2 O 3 Catalysts Coupling IR/CO Spectroscopy and DFT Calculations

(2020) Luz Zavala‐Sanchez et al.   ChemCatChem

Interaction between transition metals (Co, Ni, and Cu) systems and amorphous silica surfaces: a DFT investigation

(2020) Saber Gueddida et al.   APPLIED SURFACE SCIENCE

Synergistic adsorption of lanthanum ions and fatty acids for efficient rare-earth phosphate recovery: Surface analysis and ab initio molecular dynamics studies

(2020) A. Geneyton et al.   APPLIED SURFACE SCIENCE

Assessing the Potential of Amorphous Silica Surfaces for the Removal of Phenol from Biofuel: A Density Functional Theory Investigation

(2020) Saber Gueddida et al.   Journal of Physical Chemistry C

Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites

(2020) Ibrahim Khalil et al.   CHEMICAL ENGINEERING JOURNAL

Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study

(2019) Etienne Paul Hessou et al.   Nanomaterials

A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite

(2019) Etienne P. Hessou et al.   Zeitschrift fur Kristallographie-Crystalline Materials

Adsorption of volatile organic and iodine compounds over silver-exchanged mordenites: A comparative periodic DFT study for several silver loadings

(2019) H. Jabraoui et al.   APPLIED SURFACE SCIENCE

Quantum Effects on the Diffusivity of Hydrogen Isotopes in Zeolites

(2019) J. M. Salazar et al.   Journal of Physical Chemistry C

Theoretical study of the role of the interface of Ag4 nanoclusters deposited on TiO2(110) and TiO2(101)

(2019) Ana B. Schvval et al.   APPLIED SURFACE SCIENCE

DFT study of ethanol adsorption on CaO(0 0 1) surface

(2019) V. Orazi et al.   APPLIED SURFACE SCIENCE

In Situ IR‐ATR Study of the Interaction of Nitrogen Heteroaromatic Compounds with HY Zeolites: Experimental and Theoretical Approaches

(2019) Ibrahim Khalil et al.   ChemCatChem

Selective elimination of phenol from hydrocarbons by zeolites and silica-based adsorbents—Impact of the textural and acidic properties

(2019) Ibrahim Khalil et al.   JOURNAL OF HAZARDOUS MATERIALS

Removal of benzothiophene and dibenzothiophene from hydrocarbon fuels using CuCe mesoporous Y zeolites in the presence of aromatics

(2018) Kevin X. Lee et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Selective Capture of Phenol from Biofuel Using Protonated Faujasite Zeolites with Different Si/Al Ratios

(2018) Ibrahim Khalil et al.   Journal of Physical Chemistry C

Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies

(2018) Pit Losch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation

(2018) E. P. Hessou et al.   THEORETICAL CHEMISTRY ACCOUNTS

Adsorption and Separation Mechanism of Thiophene/Benzene in MFI Zeolite: A GCMC Study

(2017) Hui Fu et al.   Journal of Physical Chemistry C

Deep HDS of FCC gasoline over alumina supported CoMoS catalyst: Inhibiting effects of carbon monoxide and water

(2016) Florian Pelardy et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite

(2016) Siwar Chibani et al.   JOURNAL OF CHEMICAL PHYSICS

Competitive adsorption desulfurization performance over K – Doped NiY zeolite

(2016) Haizheng Li et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Mesoporous materials from SiO2and NiTiO3

(2016) E. Achhal et al.   MOLECULAR CRYSTALS AND LIQUID CRYSTALS

Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study

(2016) Siwar Chibani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of olefin and aromatics on thiophene adsorption desulfurization over modified NiY zeolites by metal Pd

(2016) Xiaona Han et al.   RSC Advances

Pore Size Dependence of Adsorption and Separation of Thiophene/Benzene Mixtures in Zeolites

(2015) Yongping Zeng et al.   Journal of Physical Chemistry C

Detection of VOCs by microwave transduction using dealuminated faujasite DAY zeolites as gas sensitive materials

(2015) B. de Fonseca et al.   SENSORS AND ACTUATORS B-CHEMICAL

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

(2014) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorptive removal of sulfur compounds using IRMOF-3 at ambient temperature

(2013) Xiao-Ling Wang et al.   APPLIED SURFACE SCIENCE

Adsorption behaviors of thiophene, benzene, and cyclohexene on FAU zeolites: Comparison of CeY obtained by liquid-, and solid-state ion exchange

(2013) Yucai Qin et al.   APPLIED SURFACE SCIENCE

Improved Density Dependent Correction for the Description of London Dispersion Forces

(2013) Tomáš Bučko et al.   Journal of Chemical Theory and Computation

A Computational Exploration of the CO Adsorption in Cation-Exchanged Faujasites

(2012) Z. Nour et al.   Journal of Physical Chemistry C

Adsorption, Co-adsorption, and Reactions of Sulfur Compounds, Aromatics, Olefins over Ce-Exchanged Y Zeolite

(2012) Linhai Duan et al.   Journal of Physical Chemistry C

Diffusion of Pure CH4 and Its Binary Mixture with CO2 in Faujasite NaY: A Combination of Neutron Scattering Experiments and Molecular Dynamics Simulations

(2010) I. Déroche et al.   Journal of Physical Chemistry C

Adsorption of thiophene and toluene on NaY zeolites exchanged with Ag(I), Ni(II) and Zn(II)

(2009) M.L.M. Oliveira et al.   FUEL

Adsorption of Benzene to Copper in CuHY Zeolite

(2009) Tanja Archipov et al.   Journal of Physical Chemistry C

Low-coverage adsorption properties of the metal–organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations

(2009) Vincent Finsy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetics of thiophene reactive adsorption on Ni/SiO2 and Ni/ZnO

(2007) Igor Bezverkhyy et al.   CATALYSIS TODAY