The Experts below are selected from a list of 1818 Experts worldwide ranked by ideXlab platform

Nazanin Motaghedi - One of the best experts on this subject based on the ideXlab platform.

  • lewis acid base surface interaction of some Boron compounds with n doped graphene first principles study
    Current Applied Physics, 2015
    Co-Authors: Arvin Shadravan, Amir Abbas Soleymani, Nazanin Motaghedi
    Abstract:

    Abstract We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some Boron compounds (B(OCH 3 ) 3 , BF 3 and BC1 3 ) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH 3 ) 3 as an organic Boron Derivative with Boron trihalides (BF 3 and BCl 3 ), the Lewis acidity increases in the order of BF 3 3 3 ) 3 with adsorption energies (E ads ) of −8.7, −18.3 and −26.5 kJ/mol (BSSE) respectively, while low adsorption energies were calculated on pristine graphene for mentioned molecules.

  • lewis acid base surface interaction of some Boron compounds with n doped graphene first principles study
    Current Applied Physics, 2015
    Co-Authors: Ali Shokuhi Rad, Arvin Shadravan, Amir Abbas Soleymani, Nazanin Motaghedi
    Abstract:

    Abstract We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some Boron compounds (B(OCH3)3, BF3 and BC13) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH3)3 as an organic Boron Derivative with Boron trihalides (BF3 and BCl3), the Lewis acidity increases in the order of BF3

Arvin Shadravan - One of the best experts on this subject based on the ideXlab platform.

  • lewis acid base surface interaction of some Boron compounds with n doped graphene first principles study
    Current Applied Physics, 2015
    Co-Authors: Arvin Shadravan, Amir Abbas Soleymani, Nazanin Motaghedi
    Abstract:

    Abstract We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some Boron compounds (B(OCH 3 ) 3 , BF 3 and BC1 3 ) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH 3 ) 3 as an organic Boron Derivative with Boron trihalides (BF 3 and BCl 3 ), the Lewis acidity increases in the order of BF 3 3 3 ) 3 with adsorption energies (E ads ) of −8.7, −18.3 and −26.5 kJ/mol (BSSE) respectively, while low adsorption energies were calculated on pristine graphene for mentioned molecules.

  • lewis acid base surface interaction of some Boron compounds with n doped graphene first principles study
    Current Applied Physics, 2015
    Co-Authors: Ali Shokuhi Rad, Arvin Shadravan, Amir Abbas Soleymani, Nazanin Motaghedi
    Abstract:

    Abstract We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some Boron compounds (B(OCH3)3, BF3 and BC13) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH3)3 as an organic Boron Derivative with Boron trihalides (BF3 and BCl3), the Lewis acidity increases in the order of BF3

Amir Abbas Soleymani - One of the best experts on this subject based on the ideXlab platform.

  • lewis acid base surface interaction of some Boron compounds with n doped graphene first principles study
    Current Applied Physics, 2015
    Co-Authors: Arvin Shadravan, Amir Abbas Soleymani, Nazanin Motaghedi
    Abstract:

    Abstract We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some Boron compounds (B(OCH 3 ) 3 , BF 3 and BC1 3 ) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH 3 ) 3 as an organic Boron Derivative with Boron trihalides (BF 3 and BCl 3 ), the Lewis acidity increases in the order of BF 3 3 3 ) 3 with adsorption energies (E ads ) of −8.7, −18.3 and −26.5 kJ/mol (BSSE) respectively, while low adsorption energies were calculated on pristine graphene for mentioned molecules.

  • lewis acid base surface interaction of some Boron compounds with n doped graphene first principles study
    Current Applied Physics, 2015
    Co-Authors: Ali Shokuhi Rad, Arvin Shadravan, Amir Abbas Soleymani, Nazanin Motaghedi
    Abstract:

    Abstract We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some Boron compounds (B(OCH3)3, BF3 and BC13) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH3)3 as an organic Boron Derivative with Boron trihalides (BF3 and BCl3), the Lewis acidity increases in the order of BF3

Erhan Ayas - One of the best experts on this subject based on the ideXlab platform.

  • optimization of the particle size distribution of heat treated Boron Derivative wastes in cement mortars as portland cement replacements
    Construction and Building Materials, 2021
    Co-Authors: Levent Koroglu, Derya Over Kaman, Erhan Ayas
    Abstract:

    Abstract Heat-treated Boron Derivative wastes (HTBDWs) having three different particle size distributions (PSDs) were used as Portland cement replacements by 25 wt%. In contrast to hypothesis, the smaller median particle size of HTBDW compared to cement decreased the strength of mortars because of lower packing density. The compositions and microstructures of hydration products were similar for all mortars. The higher particle size range of HTBDW reduced strength as only as 6.3% of that of reference mortar. Briefly, applicable cement mortars can be produced by slightly broadening of PSD of non-reactive fillers as cement replacements thanks to their contribution to packing density.

Ali Shokuhi Rad - One of the best experts on this subject based on the ideXlab platform.

  • lewis acid base surface interaction of some Boron compounds with n doped graphene first principles study
    Current Applied Physics, 2015
    Co-Authors: Ali Shokuhi Rad, Arvin Shadravan, Amir Abbas Soleymani, Nazanin Motaghedi
    Abstract:

    Abstract We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some Boron compounds (B(OCH3)3, BF3 and BC13) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH3)3 as an organic Boron Derivative with Boron trihalides (BF3 and BCl3), the Lewis acidity increases in the order of BF3