Mechanism of trace element adsorption on a clean and S precoated Pd(1 1 1) surface: Insight from density functional theory calculations

Hu, Xiao; Lü, Qing; Yan-qin, Sun; Zhang, Jiongming

doi:10.1016/j.fuel.2012.10.063

Cited by 10 publications

(3 citation statements)

References 38 publications

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“…The simulation calculation based on the first principle density function theory (DFT) is done by Cambridge Serial Total Energy Package (CASTEP) [50,51] module of Materials Studio in this study. Density-Burke-Ernzerhof generalized gradient approximation (GGA) [52][53][54] with the Perdew-Burke-Ernzerhof (PBE) [55,56] functional was chosen to describe the exchange correlation interaction.…”

Section: Computational Detailsmentioning

confidence: 99%

Coadsorption of CO and CH₄ on the Au doped SnO₂ (110) surface: a first principles investigation

Chen¹,

Yan²,

Lin³

et al. 2022

Phys. Scr.

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In this study CO and CH4 molecule coadsorbed on the most stable structure of metal atom (Ni, Ag, Au, Rh, Zn, Pt) doped SnO2 (110) surface has been studied with the ﬁrst principle methods. The formation energy calculation shows that the Au/SnO2 (110) surface is the most stable structure. We research the adsorption energy, bond length, bond angle, density of states, electron population and charge density diﬀerence of gas molecule adsorbed on Au/SnO2 (110) surface, which shows that Au/SnO2 (110) surface have excellent CO and CH4 adsorption performance. The stable adsorption of double CO on Au/SnO2 (110) surface shows that Au doping has practical value. The search of CO and CH4 coadsorption on Au/SnO2 (110) surface shows that the adsorption performance of CO on Au/SnO2 (110) surface was stronger than CH4 molecule. Our research indicates that Au/SnO2 is a potential CO sensor material.

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Section: Computational Detailsmentioning

confidence: 99%

Coadsorption of CO and CH₄ on the Au doped SnO₂ (110) surface: a first principles investigation

Chen¹,

Yan²,

Lin³

et al. 2022

Phys. Scr.

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“…3,8,9 On the other hand, Hg 0 is the dominant form of mercury during coal gasification and has adverse effects on the environment and human health. [10][11][12] Several adsorbents for arsenic and Hg 0 removal have been investigated including alloys, [13][14][15] noble metals, [16][17][18] metal oxides, 19,20 metal clusters, 21,22 and other adsorbents. 23 However, these adsorbents have shortcomings associated with their complicated synthesis, high costs, and low efficiency, hindering their widespread application in IGCC facilities.…”

Section: Introductionmentioning

confidence: 99%

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

Zheng

Yang

et al. 2022

Phys. Chem. Chem. Phys.

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“…The removal of Se at elevated temperatures has been investigated by several groups. Various sorbent materials have been used, including fly ash, , limestone, − and kaolinite as well as supported metals represented by Pd/Al 2 O 3 ,, and Zn 2 TiO 4 . Supported sorbent materials have the advantage of improved specific surface area (SSA) and mechanical properties.…”

Section: Introductionmentioning

confidence: 99%

Online Detection of Selenium and Its Retention in Reducing Gasification Atmosphere

Edinger¹,

Tarik²,

Hess³

et al. 2016

Energy Fuels

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The emission of selenium from coal gasification processes can cause harm to the environment and downstream equipment. With upcoming legislation, reliable detection as well as control of such gas species become crucial. This study therefore addresses the development and successful employment of an online analytical method, based on the direct introduction of a simplified flue gas (H2, H2O, H2Se, Ar) into an ICP-MS. In combination with matrix matched calibration, the calculated and verified detection limits of H2Se lie below 1 ppbv, thus being comparable to current offline methods. These low detection limits and the high temporal resolution (>1 Hz) enable the use of this method as a quick and robust tool for the lab- and bench-scale performance evaluation of sorbent materials. As a case study, Zn/Al2O3 was tested toward H2Se capturing at warm temperatures (150–350 °C). The results show that both, the support and the active phase, interact with the contaminant. While γ-Al2O3 can retain H2Se at dry reaction conditions, a Zn phase is needed for its capture in steam laden gas.

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Mechanism of trace element adsorption on a clean and S precoated Pd(1 1 1) surface: Insight from density functional theory calculations

Cited by 10 publications

References 38 publications

Coadsorption of CO and CH₄ on the Au doped SnO₂ (110) surface: a first principles investigation

Coadsorption of CO and CH₄ on the Au doped SnO₂ (110) surface: a first principles investigation

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

Online Detection of Selenium and Its Retention in Reducing Gasification Atmosphere

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Mechanism of trace element adsorption on a clean and S precoated Pd(1 1 1) surface: Insight from density functional theory calculations

Cited by 10 publications

References 38 publications

Coadsorption of CO and CH4 on the Au doped SnO2 (110) surface: a first principles investigation

Coadsorption of CO and CH4 on the Au doped SnO2 (110) surface: a first principles investigation

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

Online Detection of Selenium and Its Retention in Reducing Gasification Atmosphere

Contact Info

Product

Resources

About

Coadsorption of CO and CH₄ on the Au doped SnO₂ (110) surface: a first principles investigation

Coadsorption of CO and CH₄ on the Au doped SnO₂ (110) surface: a first principles investigation