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Adsorption Mechanism

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Jinsen Gao – One of the best experts on this subject based on the ideXlab platform.

  • Competitive Adsorption Mechanism of thiophene with benzene in FAU zeolite: The role of displacement
    Chemical Engineering Journal, 2017
    Co-Authors: Shanqing Dang, Liang Zhao, Qing Yang, Meng Zheng, Jingjing Zhang, Jinsen Gao

    Abstract:

    Abstract To explore the whole process of competitive relationship changing with increasing Adsorption amount, the competitive Adsorption Mechanism of benzene/thiophene in siliceous faujasite (FAU) zeolite from infinite dilution to saturation Adsorption was analyzed through grand canonical ensemble Monte Carlo simulations for the first time. Results showed that the competitive Adsorption Mechanism transferred from “ideal-displacement Adsorption” to “insertion-displacement Adsorption” with an inflection point of 40 molecule/UC, as the total loading amount of benzene and thiophene grew. At “ideal-displacement Adsorption” stage, both benzene and thiophene molecules adsorbed ideally on S and W sites. Meanwhile, as the total loading closed to 40 molecule/UC, increasing amount of thiophene on favorable S Adsorption sites was displaced by benzene and migrated to W sites. Comparatively, at “insertion-displacement Adsorption” stage, benzene molecules continued displacing some thiophene adsorbed on S sites when the total loading increased. The displaced thiophene inserted near the center of the supercage. The transformation in this competitive Adsorption Mechanism was due to the interaction energy. Besides, higher thiophene concentration, Adsorption temperatures and ratios of Si/Al to some extent contributed to the increase in the selectivity for thiophene.

  • Loading Dependence of the Adsorption Mechanism of Thiophene in FAU Zeolite
    Industrial & Engineering Chemistry Research, 2016
    Co-Authors: Shanqing Dang, Liang Zhao, Jinsen Gao

    Abstract:

    In desulfurization-related researchers, thiophene is widely studied in Adsorption, separation, and catalysis processes as a typical sulfur-containing compound. However, the Adsorption behavior of thiophene for the very first step of all processes still remains ambiguous. In this study, we proposed the loading dependence of the Adsorption Mechanism of thiophene in siliceous faujasite (FAU) zeolite using Monte Carlo simulations combined with the research of Adsorption isotherms, density distributions, concentration profiles, radial distribution functions, and interaction energies. The results revealed that the thiophene Adsorption Mechanism in the whole loading range could be divided into two parts: “ideal Adsorption” and “insertion Adsorption”, with the inflection point of the loading at 40 molecules/UC, which was similar to the Adsorption of monoaromatics in zeolite. Below the inflection point, adsorbed thiophene distributed broadly and mainly occupied S and W Adsorption sites ideally; after the inflectio…

  • Insight into the Adsorption Mechanism of benzene in HY zeolites: the effect of loading
    RSC Advances, 2016
    Co-Authors: Huimin Zheng, Shanqing Dang, Liang Zhao, Qing Yang, Yuxian Wang, Jinsen Gao

    Abstract:

    An interesting two-stage Adsorption Mechanism was first proposed for the benzene/HY system by Metropolic Monte Carlo (MMC) simulations at loadings below and above an “inflection point”, and were composed of processes labeled “ideal Adsorption” and “insertion Adsorption”, respectively. Below the inflection point (from infinite dilution up to 32 molecule/UC for all Si : Al ratios), benzenes were located on the sorption sites inside the supercages with an ideal Adsorption geometry configuration, which is in accordance with previous studies. Above the inflection point, the benzene molecule tended to insert into the space between existing adsorbed benzenes, and no obvious rearrangement was observed for previously adsorbed benzenes. It was found that the proposed Adsorption Mechanism existed independently of the Si : Al ratio, while the inflection point shifted to a higher loading for zeolite with a lower Si : Al ratio. This is due to increased utilization of the 12-T ring caused by the contribution of the H1 site in zeolite with a lower Si : Al ratio, which result in less crowed Adsorption at loadings approaching saturation.

Shanqing Dang – One of the best experts on this subject based on the ideXlab platform.

  • Competitive Adsorption Mechanism of thiophene with benzene in FAU zeolite: The role of displacement
    Chemical Engineering Journal, 2017
    Co-Authors: Shanqing Dang, Liang Zhao, Qing Yang, Meng Zheng, Jingjing Zhang, Jinsen Gao

    Abstract:

    Abstract To explore the whole process of competitive relationship changing with increasing Adsorption amount, the competitive Adsorption Mechanism of benzene/thiophene in siliceous faujasite (FAU) zeolite from infinite dilution to saturation Adsorption was analyzed through grand canonical ensemble Monte Carlo simulations for the first time. Results showed that the competitive Adsorption Mechanism transferred from “ideal-displacement Adsorption” to “insertion-displacement Adsorption” with an inflection point of 40 molecule/UC, as the total loading amount of benzene and thiophene grew. At “ideal-displacement Adsorption” stage, both benzene and thiophene molecules adsorbed ideally on S and W sites. Meanwhile, as the total loading closed to 40 molecule/UC, increasing amount of thiophene on favorable S Adsorption sites was displaced by benzene and migrated to W sites. Comparatively, at “insertion-displacement Adsorption” stage, benzene molecules continued displacing some thiophene adsorbed on S sites when the total loading increased. The displaced thiophene inserted near the center of the supercage. The transformation in this competitive Adsorption Mechanism was due to the interaction energy. Besides, higher thiophene concentration, Adsorption temperatures and ratios of Si/Al to some extent contributed to the increase in the selectivity for thiophene.

  • Loading Dependence of the Adsorption Mechanism of Thiophene in FAU Zeolite
    Industrial & Engineering Chemistry Research, 2016
    Co-Authors: Shanqing Dang, Liang Zhao, Jinsen Gao

    Abstract:

    In desulfurization-related researchers, thiophene is widely studied in Adsorption, separation, and catalysis processes as a typical sulfur-containing compound. However, the Adsorption behavior of thiophene for the very first step of all processes still remains ambiguous. In this study, we proposed the loading dependence of the Adsorption Mechanism of thiophene in siliceous faujasite (FAU) zeolite using Monte Carlo simulations combined with the research of Adsorption isotherms, density distributions, concentration profiles, radial distribution functions, and interaction energies. The results revealed that the thiophene Adsorption Mechanism in the whole loading range could be divided into two parts: “ideal Adsorption” and “insertion Adsorption”, with the inflection point of the loading at 40 molecules/UC, which was similar to the Adsorption of monoaromatics in zeolite. Below the inflection point, adsorbed thiophene distributed broadly and mainly occupied S and W Adsorption sites ideally; after the inflectio…

  • Insight into the Adsorption Mechanism of benzene in HY zeolites: the effect of loading
    RSC Advances, 2016
    Co-Authors: Huimin Zheng, Shanqing Dang, Liang Zhao, Qing Yang, Yuxian Wang, Jinsen Gao

    Abstract:

    An interesting two-stage Adsorption Mechanism was first proposed for the benzene/HY system by Metropolic Monte Carlo (MMC) simulations at loadings below and above an “inflection point”, and were composed of processes labeled “ideal Adsorption” and “insertion Adsorption”, respectively. Below the inflection point (from infinite dilution up to 32 molecule/UC for all Si : Al ratios), benzenes were located on the sorption sites inside the supercages with an ideal Adsorption geometry configuration, which is in accordance with previous studies. Above the inflection point, the benzene molecule tended to insert into the space between existing adsorbed benzenes, and no obvious rearrangement was observed for previously adsorbed benzenes. It was found that the proposed Adsorption Mechanism existed independently of the Si : Al ratio, while the inflection point shifted to a higher loading for zeolite with a lower Si : Al ratio. This is due to increased utilization of the 12-T ring caused by the contribution of the H1 site in zeolite with a lower Si : Al ratio, which result in less crowed Adsorption at loadings approaching saturation.

Liang Zhao – One of the best experts on this subject based on the ideXlab platform.

  • Competitive Adsorption Mechanism of thiophene with benzene in FAU zeolite: The role of displacement
    Chemical Engineering Journal, 2017
    Co-Authors: Shanqing Dang, Liang Zhao, Qing Yang, Meng Zheng, Jingjing Zhang, Jinsen Gao

    Abstract:

    Abstract To explore the whole process of competitive relationship changing with increasing Adsorption amount, the competitive Adsorption Mechanism of benzene/thiophene in siliceous faujasite (FAU) zeolite from infinite dilution to saturation Adsorption was analyzed through grand canonical ensemble Monte Carlo simulations for the first time. Results showed that the competitive Adsorption Mechanism transferred from “ideal-displacement Adsorption” to “insertion-displacement Adsorption” with an inflection point of 40 molecule/UC, as the total loading amount of benzene and thiophene grew. At “ideal-displacement Adsorption” stage, both benzene and thiophene molecules adsorbed ideally on S and W sites. Meanwhile, as the total loading closed to 40 molecule/UC, increasing amount of thiophene on favorable S Adsorption sites was displaced by benzene and migrated to W sites. Comparatively, at “insertion-displacement Adsorption” stage, benzene molecules continued displacing some thiophene adsorbed on S sites when the total loading increased. The displaced thiophene inserted near the center of the supercage. The transformation in this competitive Adsorption Mechanism was due to the interaction energy. Besides, higher thiophene concentration, Adsorption temperatures and ratios of Si/Al to some extent contributed to the increase in the selectivity for thiophene.

  • Loading Dependence of the Adsorption Mechanism of Thiophene in FAU Zeolite
    Industrial & Engineering Chemistry Research, 2016
    Co-Authors: Shanqing Dang, Liang Zhao, Jinsen Gao

    Abstract:

    In desulfurization-related researchers, thiophene is widely studied in Adsorption, separation, and catalysis processes as a typical sulfur-containing compound. However, the Adsorption behavior of thiophene for the very first step of all processes still remains ambiguous. In this study, we proposed the loading dependence of the Adsorption Mechanism of thiophene in siliceous faujasite (FAU) zeolite using Monte Carlo simulations combined with the research of Adsorption isotherms, density distributions, concentration profiles, radial distribution functions, and interaction energies. The results revealed that the thiophene Adsorption Mechanism in the whole loading range could be divided into two parts: “ideal Adsorption” and “insertion Adsorption”, with the inflection point of the loading at 40 molecules/UC, which was similar to the Adsorption of monoaromatics in zeolite. Below the inflection point, adsorbed thiophene distributed broadly and mainly occupied S and W Adsorption sites ideally; after the inflectio…

  • Insight into the Adsorption Mechanism of benzene in HY zeolites: the effect of loading
    RSC Advances, 2016
    Co-Authors: Huimin Zheng, Shanqing Dang, Liang Zhao, Qing Yang, Yuxian Wang, Jinsen Gao

    Abstract:

    An interesting two-stage Adsorption Mechanism was first proposed for the benzene/HY system by Metropolic Monte Carlo (MMC) simulations at loadings below and above an “inflection point”, and were composed of processes labeled “ideal Adsorption” and “insertion Adsorption”, respectively. Below the inflection point (from infinite dilution up to 32 molecule/UC for all Si : Al ratios), benzenes were located on the sorption sites inside the supercages with an ideal Adsorption geometry configuration, which is in accordance with previous studies. Above the inflection point, the benzene molecule tended to insert into the space between existing adsorbed benzenes, and no obvious rearrangement was observed for previously adsorbed benzenes. It was found that the proposed Adsorption Mechanism existed independently of the Si : Al ratio, while the inflection point shifted to a higher loading for zeolite with a lower Si : Al ratio. This is due to increased utilization of the 12-T ring caused by the contribution of the H1 site in zeolite with a lower Si : Al ratio, which result in less crowed Adsorption at loadings approaching saturation.