A density functional theory study on the interaction mechanism between H2S and the α-Fe2O3(0001) surface

Song, Jiajia; Niu, Xiaoqi; Ling, Lixia; Wang, Qianqian

doi:10.1016/j.fuproc.2013.04.003

Cited by 59 publications

(48 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Considering the strong spin polarization effect for magnetic system, studies [19,20,41] orbital and Fe 3d orbital, respectively, corresponding to the experimental investigation well [42], and the Fe 3d orbital overlap with O 2p orbital between -8.5 eV to -6.0 eV and -6.0 eV to 0 eV, between 1.5 eV to 3.5 eV orbital hybridization happens again, consistent to the previous results [43]. Comparisons of the present values with the results of previous experiments [44][45][46][47][48] and calculations [49] are listed in Table 1.…”

Section: Surface Modelsmentioning

confidence: 99%

“…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%

“…To obtain an insight into the microscopic reaction mechanism, extensive theoretical calculations based on density functional theory (DFT) have been carried out. Song et al [19] carried out a detailed investigation about the specific adsorption geometries of H 2 S, HS, S, and H species, as well as dissociation mechanism of H 2 S on α-Fe 2 O 3 (001) surface by DFT calculations. In addition, mechanisms of H 2 S decomposition on defect, sulfurized and metal doped α-Fe 2 O 3 (001) surfaces and the regeneration of sulfurized surface in O 2 atmosphere were also studied systematically [20,21].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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

Lin

Chen

2016

Applied Surface Science

View full text Add to dashboard Cite

Section: Surface Modelsmentioning

confidence: 99%

Section: Surface Modelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Lin

Chen

2016

Applied Surface Science

View full text Add to dashboard Cite

“…Although carbon formation occurred in the reduction period, the total amount of carbon deposited on the oxygen carrier was not more than 3% of the mole ratio of CO that is used in each experiment. , carbon will be brought into the AR, leading to the generation of CO 2 in the oxidation period [36]. Figure 5b shows the CO 2 concentration for the fifth oxidation period in the AR under different temperatures.…”

Section: Experimental Results In the Fluidized-bed Reactormentioning

confidence: 99%

Experimental and Theoretical Study of the Interactions between Fe2O3/Al2O3 and CO

Liang

Chen

2017

Energies

View full text Add to dashboard Cite

Abstract:The behavior of Fe 2 O 3 /Al 2 O 3 particles as oxygen carriers (OCs) for CO chemical looping combustion (CLC) under different reaction temperatures (700 • C, 800 • C, 900 • C, and 1000 • C) were tested in a lab-scale fluidized bed and a thermogravimetric analysis (TGA) unit. The results show that the oxygen carrier presents the highest reactivity at 800 • C, even after 30 cycles of redox reaction in a fluidized bed, while more obvious carbon deposition occurred for the case at 700 • C, and agglomeration for the case at 1000 • C. Moreover, the detailed behavior of the prepared Fe 2 O 3 /Al 2 O 3 particle was detected in the TGA apparatus at different reaction temperatures. Furthermore, temperature-programming TGA experiments were performed to investigate the influence of different CO concentrations and CO/CO 2 concentrations on the reaction between CO and OC during the chemical looping combustion processes. Based on these experimental behaviors of the prepared Fe 2 O 3 /Al 2 O 3 during the CLC of CO, the detailed models and electronic properties of the pure and reduced Fe 2 O 3 /Al 2 O 3 supported the slabs, CO adsorption, and oxidation, and the decomposition reactions on these surfaces were revealed using density functional theory (DFT) calculations which went deep into the nature of the synergetic effect of the support of Al 2 O 3 on the activity of Fe 2 O 3 for the CLC of CO.

show abstract

“…Therefore, it is essential to remove these acid gases from the natural gas stream through a sweetening process. Currently, these unwanted gases are removed by absorption into physical or chemical solvents, absorption onto activated carbon, cryogenic distillation, or separation with solid and liquid membranes [2,3]. Gas-liquid absorption methods that use aqueous solutions of alkanolamines are extensively used to remove CO 2 and H 2 S from gaseous streams in the natural-gas, oil-refining, petroleum and synthetic-ammonia industries [4].…”

Section: Introductionmentioning

confidence: 99%

Experimental Study on Removal of H2S using MDEA Solution in Microchannel

Ji¹,

Zhang²,

Wei³

et al. 2016

Proceedings of the 2016 5th International Conference on Energy and Environmental Protection (ICEEP 2016)

View full text Add to dashboard Cite

Abstract. Hydrogen sulfide is highly toxic and corrosive component of natural gas that must be removed before natural gas is used in industrial applications. Currently, absorption methods using aqueous solutions of methyl diethanolamine are most commonly employed to remove hydrogen sulfide from natural gas feedstocks. A process analysis of H 2 S absorption in a microchannel is explored in this work. The results indicate that the bubbles formed at the gas-liquid interface are not consistent in size. The gas bubbles become significantly smaller in volume within 2 seconds of gas flow. There is a noticeable difference in the rate of change in bubble volume for solutions with 20 vol% and 40 vol% MDEA solution. There is also a 3.8% -5.3% volume change within 0.6 s when 60 vol%, 80 vol%, and 100 vol% solutions of MDEA are used. From these experiments, the overall mass transfer coefficient for H 2 S was calculated and it was found that the overall mass transfer coefficients L ka increases with increasing MDEA content.

show abstract

A density functional theory study on the interaction mechanism between H2S and the α-Fe2O3(0001) surface

Cited by 59 publications

References 65 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

Experimental and Theoretical Study of the Interactions between Fe2O3/Al2O3 and CO

Experimental Study on Removal of H2S using MDEA Solution in Microchannel

Contact Info

Product

Resources

About