Benzene hydrogenation over alumina-supported nickel nanoparticles prepared by polyol method

Mokrane, Tahar; Boudjahem, Abdel-Ghani; Bettahar, M.M.

doi:10.1039/c6ra08527j

Cited by 24 publications

(3 citation statements)

References 43 publications

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“…The addition of nickel in the Co/Al2O3 strongly enhances the hydrogenating properties of the solid, which can be seen by the ratio of methylcyclohexane to methylcyclohexenes that increases with Ni content (Table 4). This result is expected since nickel is known for its ability to hydrogenate even hard refractory aromatics such as benzene [69]. From the aromatic selectivity order, NiCo catalyst tends to break the C-O bond leading to toluene by increasing the Co content, even if it is in a small extent.…”

Section: Hdo Of M-cresolmentioning

confidence: 85%

Hydrodeoxygenation of m-cresol as a depolymerized lignin probe molecule: Synergistic effect of NiCo supported alloys

et al. 2021

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Three bimetallic Ni-Co (Ni:Co ratio 1:3, 1:1 and 3:1) and two monometallic (Ni and Co) nanoparticles supported on Al2O3 were synthesized by incipient wet impregnation and characterized by various technics (N2-physisorption, XRD, H2-TPR, CO-chemisorption and elemental analysis). It was demonstrated by XRD that NiCo alloys nanoparticles were present on bimetallic solids. The catalytic properties of all catalysts were determined for the hydrodeoxygenation of m-cresol at 340 °C under 4 MPa of total pressure. It was demonstrated that NiCo alloy developed better deoxygenation catalytic properties than pure Ni metallic phase, these properties being evaluated both by the total reaction rate (kTOT) and the selectivity into deoxygenation products. Indeed, bimetallic NiCo(3:1)/Al2O3 was 1.2 times more active than Ni/Al2O3 and 8.8 times than Co/Al2O3, deoxygenated products being favored on bimetallic catalysts compared to Ni one. In addition, the kTOT values seems to be related to the amount of CO uptakes, indicating that active sites in HDO were of similar nature than those allowing the adsorption of CO, and could be oxygen vacancies which were promoted in bimetallic NiCo particles.

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Section: Hdo Of M-cresolmentioning

confidence: 85%

Hydrodeoxygenation of m-cresol as a depolymerized lignin probe molecule: Synergistic effect of NiCo supported alloys

et al. 2021

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“…Similar expression was used to calculate the adsorption energy (E ads ) of the guanine adsorption over the surface of the pure BN nanosheet. E ads = E BN/guanine -E BN -E guanine + E BSSE (3) where E BN/guanine is the total energy of the adsorbed guanine on the pure BN nanosheet.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Adsorption of the Guanine Molecule Over the Pristine, Nb- and Au-doped Boron Nitride Nanosheets: A DFT Study

Derdare

Boudjahem

2021

Preprint

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A theoretical study has been performed onto the pristine, Nb- and Au-doped boron nitride (BN) nanosheets using DFT calculations with the B3LYP-D3 method in order to evaluate their stabilities and electronic properties. The interaction of the guanine molecule with these clusters was also examined in aim to determine their adsorption properties. The calculations show that the HOMO-LUMO energy gap (Eg) of the BN nanosheet was strongly decreased upon its doping with Nb and Au atoms, implying a strong enhancement in its surface reactivity. The interaction of the guanine with the BN sheet was found to be weak, which leads a slight variation in its energy gap, therefore a low sensitivity of this nanosheet toward the guanine was observed. The guanine adsorption over the NbBN cluster is very strong, and the calculated adsorptions energies are in the range of – 36.7 to – 60.2 kcal mol-1, suggesting a great chemical adsorption. For the AuBN cluster, the guanine molecule has been chemisorbed onto its surface with adsorption energies varying of – 24.2 to – 38.4 kcal mol-1, which are lower than those obtained for the NbBN cluster. Upon adsorption proceess, the energy gap of the NbBN cluster was greatly increased, which leads to a decrease in its electric conductivity, thereby it cannot be a suitable sensor for the guanine molecule. On the contrary, the energy gap of the AuBN cluster was reduced by the effect of the guanine adsorption on its surface, indicating an increase in its electrical conductivity, thus the AuBN cluster possess a great electronic sensitivity to the guanine molecule. Based on the transition state theory, the recovery time of the guanine from the AuBN cluster was estimated of 27.6 s, reflecting that the Au-doped BN nanosheet could be employed as an appropriate nanomaterial for the guanine molecule detection with a short recovery time.

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“…Small metal clusters dispersed over different supports have received great deal of interest in heterogeneous catalysis, due to their excellent catalytic properties in comparison with the bulk metal [1][2][3][4][5][6]. The reactivity of these nanocatalysts is largely in uenced by the method of preparation, cluster size, geometry and the metal composition [7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study

Derdare

Boudjahem

2021

Struct Chem

Self Cite

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A theoretical study has been performed onto the pristine, Nb-and Au-doped boron nitride (BN) nanosheets using DFT calculations with the B3LYP-D3 method in order to evaluate their stabilities and electronic properties. The interaction of the guanine molecule with these clusters was also examined in aim to determine their adsorption properties. The calculations show that the HOMO-LUMO energy gap (E g ) of the BN nanosheet was strongly decreased upon its doping with Nb and Au atoms, implying a strong enhancement in its surface reactivity. The interaction of the guanine with the BN sheet was found to be weak, which leads a slight variation in its energy gap, therefore a low sensitivity of this nanosheet toward the guanine was observed. The guanine adsorption over the NbBN cluster is very strong, and the calculated adsorptions energies are in the range of -36.7 to -60.2 kcal mol -1 , suggesting a great chemical adsorption. For the AuBN cluster, the guanine molecule has been chemisorbed onto its surface with adsorption energies varying of -24.2 to -38.4 kcal mol -1 , which are lower than those obtained for the NbBN cluster. Upon adsorption proceess, the energy gap of the NbBN cluster was greatly increased, which leads to a decrease in its electric conductivity, thereby it cannot be a suitable sensor for the guanine molecule. On the contrary, the energy gap of the AuBN cluster was reduced by the effect of the guanine adsorption on its surface, indicating an increase in its electrical conductivity, thus the AuBN cluster possess a great electronic sensitivity to the guanine molecule. Based on the transition state theory, the recovery time of the guanine from the AuBN cluster was estimated of 27.6 s, re ecting that the Audoped BN nanosheet could be employed as an appropriate nanomaterial for the guanine molecule detection with a short recovery time.

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Benzene hydrogenation over alumina-supported nickel nanoparticles prepared by polyol method

Cited by 24 publications

References 43 publications

Hydrodeoxygenation of m-cresol as a depolymerized lignin probe molecule: Synergistic effect of NiCo supported alloys

Hydrodeoxygenation of m-cresol as a depolymerized lignin probe molecule: Synergistic effect of NiCo supported alloys

Adsorption of the Guanine Molecule Over the Pristine, Nb- and Au-doped Boron Nitride Nanosheets: A DFT Study

Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study

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