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Article ; Online: DFT study of mercury adsorption on Al

Shen, Ao / Liu, Xiaoshuo / Li, Haiyang / Duan, Yufeng

Journal of molecular graphics & modelling

2023 Volume 124, Page(s) 108548

Abstract: mercury emission control from flue gas is a crucial issue for environment protection. Alumina is an important alkali metal oxide for mercury adsorption in particulate, meanwhile is the potential adsorbent for mercury removal. The cognition on mercury ... ...

Abstract	mercury emission control from flue gas is a crucial issue for environment protection. Alumina is an important alkali metal oxide for mercury adsorption in particulate, meanwhile is the potential adsorbent for mercury removal. The cognition on mercury heterogeneous reaction mechanism with alumina in presence of hydrogen chloride is inadequate. In this work, the DFT calculation was applied to detect mercury's chlorides adsorption on α-Al
MeSH term(s)	Mercury/analysis ; Mercury/chemistry ; Adsorption ; Kinetics ; Oxides ; Aluminum Oxide
Chemical Substances	Mercury (FXS1BY2PGL) ; Oxides ; Aluminum Oxide (LMI26O6933)
Language	English
Publishing date	2023-06-17
Publishing country	United States
Document type	Journal Article
ZDB-ID	1396450-1
ISSN	1873-4243 ; 1093-3263
ISSN (online)	1873-4243
ISSN	1093-3263
DOI	10.1016/j.jmgm.2023.108548
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Article ; Online: Effect of additives on sulfur resistance of catalytic filter material during denitrification and synergistic decomposition of 1,2-DCBz.

Wan, Jun / Liu, Meng / Li, Tao / Shi, Guangwei / Duan, Yufeng

Environmental science and pollution research international

2023 Volume 30, Issue 43, Page(s) 98400–98416

Abstract: Modified Mn-Ce/P84 catalytic filter material can be used to achieve high removal efficiency of ... ...

Abstract	Modified Mn-Ce/P84 catalytic filter material can be used to achieve high removal efficiency of NO
MeSH term(s)	Denitrification ; Catalysis ; Catechols ; Sulfur
Chemical Substances	3,4-dichlorocatechol (3978-67-4) ; Catechols ; Sulfur (70FD1KFU70)
Language	English
Publishing date	2023-08-22
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1178791-0
ISSN	1614-7499 ; 0944-1344
ISSN (online)	1614-7499
ISSN	0944-1344
DOI	10.1007/s11356-023-29296-w
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Article ; Online: Effecting pattern study of SO

Yao, Ting / Long, Jisheng / Duan, Yufeng / Gupta, Rajender / Xu, Zhenghe

Journal of hazardous materials

2023 Volume 450, Page(s) 131088

Abstract: ... α- ... ...

Abstract	α-MnO
Language	English
Publishing date	2023-02-24
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1491302-1
ISSN	1873-3336 ; 0304-3894
ISSN (online)	1873-3336
ISSN	0304-3894
DOI	10.1016/j.jhazmat.2023.131088
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Article ; Online: A 3-D Visualization Technique for Bone Remodeling in a Suture Expansion Mouse Model.

Ding, Ziduan / Li, Ruomei / Duan, Yufeng / Li, Zhenxia / Fang, Bing / Jing, Dian

Journal of visualized experiments : JoVE

2023 , Issue 198

Abstract: Craniofacial sutures play a crucial role beyond being fibrous joints connecting craniofacial bones; they also serve as the primary niche for calvarial and facial bone growth, housing mesenchymal stem cells and osteoprogenitors. As most craniofacial bones ...

Abstract	Craniofacial sutures play a crucial role beyond being fibrous joints connecting craniofacial bones; they also serve as the primary niche for calvarial and facial bone growth, housing mesenchymal stem cells and osteoprogenitors. As most craniofacial bones develop through intramembranous ossification, the sutures' marginal regions act as initiation points. Due to this significance, these sutures have become intriguing targets in orthopedic therapies like spring-assisted cranial vault expansion, rapid maxillary expansion, and maxillary protraction. Under orthopedic tracing force, suture stem cells are rapidly activated, becoming a dynamic source for bone remodeling during expansion. Despite their importance, the physiological changes during bone remodeling periods remain poorly understood. Traditional sectioning methods, primarily in the sagittal direction, do not capture the comprehensive changes occurring throughout the entire suture. This study established a standard mouse model for sagittal suture expansion. To fully visualize bone remodeling changes post-suture expansion, the PEGASOS tissue clearing method was combined with whole-mount EdU staining and calcium chelating double labeling. This allowed the visualization of highly proliferating cells and new bone formation across the entire calvarial bones following expansion. This protocol offers a standardized suture expansion mouse model and a 3-D visualization method, shedding light on the mechanobiological changes in sutures and bone remodeling under tensile force loading.
MeSH term(s)	Animals ; Mice ; Sutures ; Biophysics ; Bone Development ; Bone Remodeling ; Calcium ; Disease Models, Animal
Chemical Substances	Calcium (SY7Q814VUP)
Language	English
Publishing date	2023-08-18
Publishing country	United States
Document type	Journal Article ; Video-Audio Media ; Research Support, Non-U.S. Gov't
ZDB-ID	2259946-0
ISSN	1940-087X ; 1940-087X
ISSN (online)	1940-087X
ISSN	1940-087X
DOI	10.3791/65709
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Article: Vegetation dynamics of coal mining city in an arid desert region of Northwest China from 2000 to 2019

Zhou, Siyuan / Duan, Yufeng / Zhang, Yuxiu / Guo, Jinjin

Journal of Arid Land. 2021 May, v. 13, no. 5

2021

Abstract: Coal mining has led to serious ecological damages in arid desert region of Northwest China. However, effects of climatic factor and mining activity on vegetation dynamics and plant diversity in this region remain unknown. Wuhai City located in the arid ... ...

Abstract	Coal mining has led to serious ecological damages in arid desert region of Northwest China. However, effects of climatic factor and mining activity on vegetation dynamics and plant diversity in this region remain unknown. Wuhai City located in the arid desert region of Northwest China is an industrial city and dominated by coal mining. Based on Landsat data and field investigation in Wuhai City, we analyzed the vegetation dynamics and the relationships with climate factors, coal mining activity and ecological restoration projects from 2000 to 2019. Results showed that vegetation in Wuhai City mostly consisted of desert plants, such as Caragana microphylla, Tetraena mongolica and Achnatherum splendens. And the vegetation fractional coverage (VFC) and greenness rate of change (GRC) showed that vegetation was slightly improved during the study period. Normalized difference vegetation index (NDVI) was positively correlated with annual mean precipitation, relative humidity and annual mean temperature, indicating that these climate factors might play important roles in the improved vegetation. Vegetation coverage and plant diversity around the coal mining area were reduced by coal mining, while the implementation of ecological restoration projects improved the vegetation coverage and plant diversity. Our results suggested that vegetation in the arid desert region was mainly affected by climate factors, and the implementation of ecological restoration projects could mitigate the impacts of coal mining on vegetation and ecological environment.
Keywords	Achnatherum splendens ; Caragana microphylla ; Landsat ; Tetraena ; arid lands ; climatic factors ; coal ; ecological restoration ; relative humidity ; species diversity ; temperature ; vegetation ; China
Language	English
Dates of publication	2021-05
Size	p. 534-547.
Publishing place	Science Press
Document type	Article
ZDB-ID	2730950-2
ISSN	1674-6767
ISSN	1674-6767
DOI	10.1007/s40333-021-0007-3
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Article: Mechanochemical bromination of unburned carbon in fly ash and its mercury removal mechanism: DFT study

Geng, Xinze / Liu, Xiaoshuo / Ding, Xunlei / Zhou, Qiang / Huang, Tianfang / Duan, Yufeng

Journal of hazardous materials. 2022 Feb. 05, v. 423

2022

Abstract: The mechanochemical (MC) brominated fly ash is a cost-effective mercury removal adsorbent, in which unburned carbon (UBC) plays an important role. The MC bromination mechanism of UBC and its mercury removal mechanism were completely studied through the ... ...

Abstract	The mechanochemical (MC) brominated fly ash is a cost-effective mercury removal adsorbent, in which unburned carbon (UBC) plays an important role. The MC bromination mechanism of UBC and its mercury removal mechanism were completely studied through the density functional theory (DFT) method. Various defects on zigzag and armchair edge models were constructed at the micro-scale to simulate the MC effect on UBC at the macro-scale. The results reveal that the intact surface of zigzag and armchair can be constructed into abundant defective structures by MC action. Compared with the complete surface, bromine is more favorable to bind on the defective surface, resulting in more and stronger C-Br covalent bonds and more active sites. These defective structures also have a promoting effect on mercury adsorption. For the bromine-embedded structure, although the appropriate defective structure accounts for less, it not only can promote the adsorption and oxidation of mercury by improving adsorption ability or decreasing the oxidation energy barrier but is also easier to generate. Due to defect types formed by MC interaction on the UBC surface are much more diverse and complex, this study provides the theoretical basis for further research.
Keywords	adsorbents ; adsorption ; bromination ; bromine ; carbon ; cost effectiveness ; density functional theory ; energy ; fly ash ; mechanochemistry ; mercury ; oxidation
Language	English
Dates of publication	2022-0205
Publishing place	Elsevier B.V.
Document type	Article
ZDB-ID	1491302-1
ISSN	1873-3336 ; 0304-3894
ISSN (online)	1873-3336
ISSN	0304-3894
DOI	10.1016/j.jhazmat.2021.127198
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Article ; Online: Mechanism study of mechanochemical bromination on fly ash mercury removal adsorbent.

Geng, Xinze / Duan, Yufeng / Zhao, Shilin / Hu, Jiwei / Zhao, Weimeng

Chemosphere

2021 Volume 274, Page(s) 129637

Abstract: Current approaches for Mechanochemical bromination (MCB) modified fly ash have been focusing on the efficiency and mechanism of mercury removal, but the MCB activation mechanism is still not clear. Selecting activated carbon (AC), hematite (He), anatase ( ...

Abstract	Current approaches for Mechanochemical bromination (MCB) modified fly ash have been focusing on the efficiency and mechanism of mercury removal, but the MCB activation mechanism is still not clear. Selecting activated carbon (AC), hematite (He), anatase (An), and mullite (Mu) to simulate four main fly ash components, and the above samples were MCB modified by omni-directional planetary ball mill with NaBr crystal as modifier. Based on the physicochemical properties and mercury removal ability of each pure component before and after modification, the activation mechanism of MCB was obtained. The results indicate that single mechanochemical modification has almost no effect on the mercury removal ability of each component. The mercury removal ability of fly ash improved by MCB is mainly due to the C-Br generated by reaction between NaBr and AC, and the covalently bonded Br (M-Br) on He also provides a certain contribution. However, the contribution of An and Mu is a little. The MCB activation mechanism is verified that original AC and He are firstly converted into unsaturated carbon and He with surface lattice defects by MCB process, then react with Br free radicals to form C-Br and M-Br, while An and Mu do not mechanochemically react with NaBr during the MCB process.
MeSH term(s)	Charcoal ; Coal Ash ; Halogenation ; Mercury
Chemical Substances	Coal Ash ; Charcoal (16291-96-6) ; Mercury (FXS1BY2PGL)
Language	English
Publishing date	2021-01-18
Publishing country	England
Document type	Journal Article
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2021.129637
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Article: Effects of Salt Soaking Treatment on the Deodorization of Beef Liver and the Flavor Formation of Beef Liver Steak.

Duan, Yufeng / Liu, Ziqi / Deng, Dan / Zhang, Li / Yu, Qunli / Ma, Guoyuan / Ma, Xiaotong / Guo, Zhaobin / Chen, Cheng / He, Long

Foods (Basel, Switzerland)

2023 Volume 12, Issue 20

Abstract: In this study, based on the evaluation of fishy value and sensory evaluation, this study determined that soaking in a 1% salt solution for 60 min had a significant impact on the deodorization of beef liver ( ...

Abstract	In this study, based on the evaluation of fishy value and sensory evaluation, this study determined that soaking in a 1% salt solution for 60 min had a significant impact on the deodorization of beef liver (
Language	English
Publishing date	2023-10-23
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2704223-6
ISSN	2304-8158
ISSN	2304-8158
DOI	10.3390/foods12203877
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Article: Effect of a Mechanochemical Process on the Stability of Mercury in Simulated Fly Ash. Part 1. Ball Milling

Geng, Xinze / Zhao, Weimeng / Zhou, Qiang / Duan, Yufeng / Huang, Tianfang / Liu, Xiaoshuo

Industrial & engineering chemistry process design and development. 2021 Oct. 12, v. 60, no. 41

2021

Abstract: As a novel method, mechanochemistry has great potential in the field of mercury stabilization. In this paper, simulated mercury adsorption saturated fly ash (SFA) was prepared, and an omnidirectional planetary ball mill was used for mechanochemical (MC) ... ...

Abstract	As a novel method, mechanochemistry has great potential in the field of mercury stabilization. In this paper, simulated mercury adsorption saturated fly ash (SFA) was prepared, and an omnidirectional planetary ball mill was used for mechanochemical (MC) stabilization. The effect of different MC stabilization processes such as ball milling time, ball milling speed, ball size, and the mass ratio of the ball/SFA on the mercury stabilization of SFA was explored by the mercury toxicity leaching experiment. Based on the physicochemical properties of SFA before and after different MC stabilization, the mercury stabilization mechanism was discussed. The results show that the influence trends of different MC stabilization conditions on the mercury stability of SFA are different. The optimum MC stabilization process of SFA is as follows: the ball milling time is 30 min, the ball milling speed is 400 rpm, the ball size is 5 mm, and the mass ratio of the ball/SFA is 10/1. An appropriate MC process is beneficial for the stabilization of mercury in SFA because it crushes SFA particles and destroys the lattice structure, making its pore structure more developed and more surface active sites generated, which is conducive to increasing the diffusivity and adsorption ability of Hg in SFA. However, an improper MC process induces agglomeration, reduces the active sites of SFA, and destroys its pore structure, which is not conducive to the stabilization of mercury and even leads to secondary release. Nevertheless, although the mercury stability in SFA can be improved by an appropriate MC stabilization process, the stabilization performance is still insufficient.
Keywords	adsorption ; diffusivity ; fly ash ; mechanochemistry ; mercury ; process design ; toxicity
Language	English
Dates of publication	2021-1012
Size	p. 14737-14746.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	1484436-9
ISSN	1520-5045 ; 0888-5885
ISSN (online)	1520-5045
ISSN	0888-5885
DOI	10.1021/acs.iecr.1c03783
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Article: Experimental Study on the Mercury Removal of a H₂S-Modified Fe₂O₃ Adsorbent

Wu, Xinyu / Duan, Yufeng / Meng, Jialin / Geng, Xinze / Shen, Ao / Hu, Jiwei

Industrial & engineering chemistry process design and development. 2021 Nov. 26, v. 60, no. 48

2021

Abstract: Owing to the massive mercury emission from coal-fired power plants and other nonpower industries worldwide, it is imperative to develop non-carbon-based adsorbents for mercury removal. In this work, an efficient sulfur-loaded Fe₂O₃ adsorbent for mercury ... ...

Abstract	Owing to the massive mercury emission from coal-fired power plants and other nonpower industries worldwide, it is imperative to develop non-carbon-based adsorbents for mercury removal. In this work, an efficient sulfur-loaded Fe₂O₃ adsorbent for mercury removal was developed by H₂S modification. The optimum modification parameters were determined at the vulcanization temperature of 200 °C and the vulcanization time of 2 h. The effect of reaction temperature and initial mercury concentration on mercury removal was investigated. Through the fixed-bed experiment, it was found that the adsorbent exhibits good mercury removal performance. The mechanism of mercury adsorption was deeply studied based on the characterization analyses of Brunauer–Emmett–Teller (BET), scanning electron microscopy (SEM), X-ray diffraction (XRD), thermogravimetry (TG), and X-ray photoelectron spectroscopy (XPS). The results show that the abundant and well-dispersed active sulfur sites on the surface of samples could enhance the chemical bonding to Hg⁰. The interaction between gaseous H₂S and Fe₂O₃ could lead to the formation of active Sₐd and FeSₓ (FeS, FeS₂) during the modification process. Those active sulfur species can further boost the adsorption and oxidation of Hg⁰ to HgS during the mercury adsorption process.
Keywords	X-ray diffraction ; X-ray photoelectron spectroscopy ; adsorbents ; adsorption ; coal ; mercury ; oxidation ; process design ; sulfur ; temperature ; thermogravimetry
Language	English
Dates of publication	2021-1126
Size	p. 17429-17438.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	1484436-9
ISSN	1520-5045 ; 0888-5885
ISSN (online)	1520-5045
ISSN	0888-5885
DOI	10.1021/acs.iecr.1c01998
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