Density functional study of Hg adsorption mechanisms on α-Fe2O3 with H2S

Liu, Tao; Guo, Xueyi; Chen, Zheng

doi:10.1016/j.proci.2012.07.023

Cited by 47 publications

(15 citation statements)

References 35 publications

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“…2. This model has been widely used to study the interactions between small molecules and the α-Fe 2 O 3 (001) 2 2 surface [19][20][21]33,51]. A vacuum gap of 12 Å was used to avoid the interaction between the periodic slabs.…”

Section: Surface Modelsmentioning

confidence: 99%

H2S adsorption and decomposition on the gradually reduced α-Fe2O3(001) surface: A DFT study

Lin

Chen

2016

Applied Surface Science

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Section: Surface Modelsmentioning

confidence: 99%

H2S adsorption and decomposition on the gradually reduced α-Fe2O3(001) surface: A DFT study

Lin

Chen

2016

Applied Surface Science

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“…A vacuum region of 15 Å was added. This region was optimized by relaxing the outmost six layers and fixing the bottom three layers [15][16][17]. The clean surface of α-Fe 2 O 3 (001) is shown in Figure 1.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Pseudopotential chooses the ultra-soft pseudopotentials in reciprocal space representation. The plane-wave has the cutoff energy of 350 eV in all calculations, and the value of k-points is 4 × 4 × 1 [15,16,19,20]. The values of convergence criterial for energy is 2.0 × 10 −5 eV/atom, maximum force is 0.005 Ha/Å, maximum stress is 0.1 GPa, displacement in Self Consistent Field (SCF) is 0.002 Å.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The adsorption energy, Eads, was calculated using following Equation [21]: Calculations were processed using the Cambridge Sequential Total Energy Package (CASTEP) module. The Perdew-Burke-Ernzerhof (PBE) exchange correlation function form in the generalized gradient approximation (GGA) was selected, it is suitable for the study of iron-oxygen system [15,18]. Pseudopotential chooses the ultra-soft pseudopotentials in reciprocal space representation.…”

Section: Computational Detailsmentioning

confidence: 99%

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Combined Density Functional Theory and Reduction Kinetics Investigation of Enhanced Adsorption of Hydrogen onto Fe2O3 by Surface Modification with Nickel

Zhang

Wei

et al. 2019

Metals

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Based on the density functional theory, the geometric structure, adsorption energy and density of states of H 2 /α-Fe 2 O 3 (001) system and (H 2 + Ni)/α-Fe 2 O 3 (001) system were determined. The results showed that the absolute value of adsorption energy between H 2 molecule and α-Fe 2 O 3 (001) surface and the bond length of H 2 molecule were increased by the presence of Ni atom. The presence of Ni atom promotes the adsorption of H 2 molecule on α-Fe 2 O 3 (001) surface. Reduction behavior of iron and nickel oxides in H 2 atmosphere was determined by thermogravimetric analysis. The samples included Fe 2 O 3 , Fe 2 O 3 -NiO and Fe 2 O 3 -Ni systems. The effect of Ni and NiO on the reduction behavior of Fe 2 O 3 was investigated. The ease of reduction within the following three systems decreases sequentially: Fe 2 O 3 -Ni > Fe 2 O 3 -NiO > Fe 2 O 3 . The activation energy of Fe 2 O 3 -Ni, Fe 2 O 3 -NiO and Fe 2 O 3 systems at two temperature stages (viz. < 400 • C and > 400 • C) were 172 kJ·mol −1 , 197 kJ·mol −1 and 263 kJ·mol −1 respectively.

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“…Wilcox at Stanford University, [23][24][25][26][27][28] Zheng at Huazhong University of Science and Technology, [29][30][31][32] and other researchers [33][34][35] have reported the adsorption and oxidation mechanism of mercury species on different metals, metal oxides, and other material surfaces by using theoretical calculation methods. We have also done some previous work in this field.…”

Section: Introductionmentioning

confidence: 99%

Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review

Ling

Fan

Wang

et al. 2015

Energy Environ. Sci.

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The control of mercury in flue gas is challenging, and many investigators 6 have focused on different mercury removal technologies. The application of 7 computational chemistry in understanding mercury removal mechanisms will help to 8 modify and design mercury removal materials, and thereby improve the efficiency of 9 removal of mercury in flue gas. Therefore, a review of theoretical studies on the 10 adsorption and oxidation of mercury has been undertaken in the current study. In this 11 contribution, the homogeneous oxidation mechanisms of Hg 0 , as well as 12 heterogeneous interaction including adsorption of mercury species and oxidation of 13 Hg 0 on activated carbon, metals, metal oxides and other materials have been 14 summarized. In addition, possible future directions of theoretical calculations on 15 understanding the removal of mercury are outlined.16

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Density functional study of Hg adsorption mechanisms on α-Fe2O3 with H2S

Cited by 47 publications

References 35 publications

H2S adsorption and decomposition on the gradually reduced α-Fe2O3(001) surface: A DFT study

H2S adsorption and decomposition on the gradually reduced α-Fe2O3(001) surface: A DFT study

Combined Density Functional Theory and Reduction Kinetics Investigation of Enhanced Adsorption of Hydrogen onto Fe2O3 by Surface Modification with Nickel

Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review

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