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adsorption behavior of CO_(2)/H_(2)S mixtures in calcite slit nanopores for CO_(2) storage:An insight from molecular perspective

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Petroleum Science 2024年第4期21卷 2444-2456页

作者： Cheng Qian Zhen-Hua Rui Yue-Liang Liu Kai Du Chen Liu Yang Zhao Xiao-Min Ma State Key Laboratory of Petroleum Resources and Engineering China University of PetroleumBeijing102249China College of Petroleum Engineering China University of PetroleumBeijing102249China College of Carbon Neutrality Future Technology China University of PetroleumBeijing102249China College of Petroleum China University of Petroleum-Beijing at KaramayKaramay83400XinjiangChina College of Mining Engineering Taiyuan University of TechnologyTaiyuan030024ShanxiChina

It is acknowledged that injecting CO_(2) into oil reservoirs and saline aquifers for storage is a practical and affordable method for CO_(2) *** CO_(2) produced from industrial exhaust contains impurity gases such as H_(2)S that might impact CO_(2) sequestration due to competitive *** study makes a commendable effort to explore the adsorption behavior of CO_(2)/H_(2)S mixtures in calcite slit *** Canonical Monte Carlo(GCMC)simulation is employed to reveal the adsorption of CO_(2),H_(2)S as well as their binary mixtures in calcite *** show that the increase in pressure and temperature can promote and inhibit the adsorption capacity of CO_(2) and H_(2)S in calcite nanopores,***_(2)exhibits stronger adsorption on calcite surface than H_(2)*** energy plays the dominating role in the adsorption *** energy accounts for 97.11%of the CO_(2)-calcite interaction energy and 56.33%of the H_(2)S-calcite interaction energy at 10 MPa and 323.15 *** presence of H_(2)S inhibits the CO_(2) adsorption in calcite nanopores due to competitive adsorption,and a higher mole fraction of H_(2)S leads to less CO_(2) *** quantity of CO_(2) adsorbed is lessened by approximately 33%when the mole fraction of H_(2)S reaches ***_(2) molecules preferentially occupy the regions near the po re wall and H_(2)S molecules tend to reside at the center of nanopore even when the molar ratio of CO_(2) is low,indicating that CO_(2) has an adsorption priority on the calcite surface over H_(2)*** addition,moisture can weaken the adsorption of both CO_(2) and H_(2)S,while CO_(2) is more *** interestingly,we find that pure CO_(2) is more suitable to be sequestrated in the shallower formations,i.e.,500-1500 m,whereas CO_(2)with H_(2)S impurity should be settled in the deeper reservoirs.

关键词： adsorption behavior CO_(2)/H_(2)S binary mixtures Molecular perspective Calcite slit nanopores CO_(2)sequestration

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adsorption behavior of Fe atoms on a naphthalocyanine monolayer on Ag(111) surface

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Chinese Physics B 2015年第7期24卷 23-27页

作者：闫凌昊武荣庭包德亮任俊海张艳芳张海刚黄立王业亮杜世萱郇庆高鸿钧 Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of Sciences University of Chinese Academy of Sciences Center for Nanoscale Materials Argonne National Laboratory

adsorption behavior of Fe atoms on a metal-free naphthalocyanine（H2Nc） monolayer on Ag（111） surface at room temperature has been investigated using scanning tunneling microscopy combined with density functional theory（DFT）based calculations. We found that the Fe atoms were adsorbed on the centers of H2Nc molecules and formed Fe–H2Nc complexes at low coverage. DFT calculations show that Fe sited in the center of the molecule is the most stable configuration, in good agreement with the experimental observations. After an Fe–H2Nc complex monolayer was formed, the extra Fe atoms self-assembled to Fe clusters of uniform size and adsorbed dispersively at the interstitial positions of Fe–H2Nc complex monolayer. Therefore, the H2Nc monolayer grown on Ag（111） could be a good template to grow dispersed magnetic metal atoms and clusters at room temperature for further investigation of their magnetism-related properties.

关键词： naphthalocyanine Fe atoms Ag(111) surface adsorption behavior

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adsorption behavior of uranium on polyvinyl alcohol-g-amidoxime:Physicochemical properties, kinetic and thermodynamic aspects

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Science China Chemistry 2013年第11期56卷 1495-1503页

作者： CHI FangTing HU ShengX HU Sheng XIONG Jie WANG XiaoLi Institute of Nuclear Physics and Chemistry China Academy of Engineering Physics Mianyang 621900 China School of Materials Science and Engineering Southwest University of Science and Technology Mianyang 621010 China

Amidoxime-based adsorbents are widely studied as the main adsorbent in the recovery of uranium from seawater. However, the adsorption rate and loading capacity of such adsorbents should be further improved due to the economic viability consider- ation. In this paper, polyvinyl alcohol functionalized with amidoxime （PVA-g-AO） has been prepared as a new adsorbent for uranium （VI） adsorption from aqueous solution. The physicochemical properties of PVA-g-AO were investigated using infra- red spectroscopy （IR）, scanning electron microscope （SEM）, X-ray diffraction （XRD）, and X-ray photoelectron spectroscopy （XPS）. Results showed that the ligand monomers were successfully grafted onto the matrixes. The XRD and XPS analysis showed that uranium was adsorbed in metal ionic form rather than in crystal form. Uranyl （U （VI）） adsorption properties onto PVA-g-AO were evaluated. The adsorption of U （VI） by PVA-g-AO was fast, with an equilibrium time of less than 50 rnin. Additionally the maximum adsorption capacity reached 42.84 mg/g at pH 4.0.

关键词： recovery uranium from seawater polyvinyl alcohol-g-amidoxime physicochemical properties adsorption behavior

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Preliminary study of adsorption behavior of bovine serum albumin(BSA) protein and its effect on antibacterial and corrosion property of Ti-3Cu alloy

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Journal of Materials Science & Technology 2021年第21期80卷 117-127页

作者： Muhammad Ali Siddiqui Ihsan Ullah Hui Liu Shuyuan Zhang Ling Ren Ke Yang Institute of Metal Research Chinese Academy of Sciences72 Wenhua RoadShenyang110016China School of Materials Science and Engineering University of Science and Technology of China96 Jinzhai RoadHefei230026China Department of Metallurgical Engineering NED University of Engineering and TechnologyUniversity RoadKarachi75270Pakistan

The adsorption behavior, antibacterial, and corrosion properties of a Ti-3 Cu alloy were studied in a phosphate-buffered saline solution containing 0, 1, 3, and 6 gL^(-1) bovine serum albumin protein at 37℃ and pH = 7.4(±0.2). The protein adsorption behavior was examined via cyclic voltammetry, secondary ions mass spectroscopy(SIMS), and angle-resolved X-ray photoelectron spectroscopy(ARXPS). The corrosion property was analyzed by the open circuit potential(OCP), potentiodynamic polarization(PD),and electrochemical impedance spectroscopy(EIS) examinations. The antibacterial test was conducted according to the GB/T 21510 China Standard. It was observed that the surface charge density(QA DS) was directly proportional to the amount of the adsorbed BSA protein, signifying that the protein adsorption was accompanied by the charge transfer, pointing to chemisorptions phenomena. BSA amino groups and other organic species were observed in the surface analysis examinations. It was shown that the formation of barrier complexes between the TiO_(2) oxide-layer and PBS solution resulted in decreasing the release of Cu-ions, which consequently reduced the antibacterial activity. On the other hand, these barrier complexes improved the corrosion resistance by increasing the charge transfer resistance and double-layer capacitance of the Ti-3 Cu alloy.

关键词： Bovine serum albumin protein Ti-3Cu alloy Antibacterial Corrosion adsorption behavior

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Photodegradation mechanism of two dyes: the influence of adsorption behavior on the novel TiO_2 particles

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Journal of Environmental Sciences 2004年第2期16卷 328-331页

作者： LIWei WANGYi-zhong StateKeyLaboratoryofEnvironmentalAquaticChemistry ResearchCenterforEco-EnvironmentalSciencesChineseAcademyofSciencesBeijing100085China.

The relationship between adsorption behavior and photocatalytic mechanism of the two dyes was investigated. adsorption isotherms showed that the adsorption of cationic pink FG was Langmuir type behavior, while the reactive brilliant red k-2G was Freundlich type behavior. The increasing pH favored the adsorption of FG but have little effect on the photodegradation. The increasing pH favored the adsorption and the photodegradation of k-2G. The presence of scavenger of h + vb and OH· radical potassium iodide inhibited the degradation of k-2G, free radicals scavenger tetranitromethane inhibited the photodegradation of FG. These results indicated that the photodegradation of FG mainly via free radicals in solution, and the photodegradation of k-2G was mainly on the catalysts surface or near the interface of solid and solution by react with h + vb and surface-bound OH·. The different effect of SO 2- 4, HCO - 3 on the adsorp tion and photodegradation of two dyes confirmed these results.

关键词： photodegradation mechanism adsorption behavior dye

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adsorption behavior OF Pb(II) ON POTASSIUM HEXATITANATE WHISKER BY FAAS

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Chinese Journal of Reactive Polymers 2008年第1期17卷 48-54页

作者： CHENG Yonghua XU Wanzhen YAN Yongsneng JING Junjie College of Chemistry Pingdingshan University Pingdingshan 467000 China School of Chemistry and Chemical Engineering Jiangsu University Zhenjiang 212013 China

Based on the advantage of high surface area and strong adsorption ability of potassium hexatitanate whisker, a method to determine trace Pb(II) content by combining solid phase extraction with Flame atomic absorption spectrometry (FAAS) was established. The adsorptive behavior of potassium hexatitanate whisker to Pb(II), primary influencing factors of adsorption and elution and effect of coexistence ions were investigated systemically. The optimal analytical conditions were discussed and examined. It was found that the adsorption rate of potassium hexatitanate whisker to Pb(II) was 100% at pH 4.0. Pb(II) could be eluted from potassium tetratitanate whisker with HCl (2mol/L) under boiling water for 30min. The detection limit was 5.75ng/mL, and relative standard deviation was 1.66% (n=9, CPb=2.0μg/mL).

关键词： adsorption behavior Pb(II) Potassium hexatitanate whisker FAAS.

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adsorption behavior OF Pb(II) ON POTASSIUM HEXATITANATE WHISKER BY FAAS

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Chinese Journal of Reactive Polymers 2008年第Z1期 48-54页

作者： CHENG Yonghua1 XU Wanzhen2 YAN Yongsheng2 JING Junjie2 1. College of Chemistry, Pingdingshan University, Pingdingshan 467000, China 2. School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, China

关键词： adsorption behavior Pb(II) Potassium hexatitanate whisker FAAS.

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Study on the adsorption behavior of Acid Dyes on Collagen Fiber

Study on the Adsorption Behavior of Acid Dyes on Collagen Fi...

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中国材料大会2012

作者： Xuechuan Wang Qiaoqiao Bu Taotao Qiang Min Luo Key Laboratory of Auxiliary Chemistry ＆ Technology for Light Chemical Industry Shaanxi University of Science and Technology

ISBN: (纸本)9783037856062;3037856068

The adsorption of acid black dye NT on collagen fiber （CF） was studied, and the effects of temperature, pH, initial dye concentration, adsorbent dosage and reaction time on the dye adsorption were tested, respectively. The results indicated that the optimal temperature and pH of acid black dye NT absorption were 40℃ and 2.0, respectively. For a certain concentration of dyeing, the adsorption capacity decreased with the increasing of adsorbent dosage, but increased along with the extension of the contact time. In addition, the adsorption isotherms and kinetics of acid black dye NT on CF were investigated. By comparison, it was found that the Freundlich equation and Pseudosecond-order kinetic model can better describe the adsorption behavior of acidic black dye on CF. Thermodynamic parameters, such as △G, △H and △S were determined to be -3.445 kJ/mol, 11.2 kJ/mol and 59.6 J/（mol·K）, respectively. The results indicated that the adsorption was a spontaneous endothermic nature.

关键词： Collagen fiber (CF) adsorption behavior Isotherms Kinetics.

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adsorption behaviors of 4-Mercaptobenzoic Acid on Silver and Gold Films

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Chinese Journal of Chemical Physics 2010年第6期23卷 659-663,745页

作者：马文强方炎郝刚领王伟国延安大学物理电子系延安716000 首都师范大学物理系北京100037

The adsorption behaviors of 4-mercaptobenzoic acid on silver and gold nanoparticles were studied by surface-enhanced Raman scattering （SERS） and density functional theory. The silver and gold films by electrodeposition have the same excellent characteristics as SERS- active substrates. At the same, the SERS spectra indicate that 4-mercaptobenzoic acid molecules are adsorbed on the surfaces of gold nanoparticles through the S atom, and that the carboxyl group is far away from surface of gold nanoparticles, and that there is a certain angle between the plane of benzene ring and gold film. However, 4-mercaptobenzoic acid molecules are adsorbed on the surfaces of silver nanoparticles through the carboxyl group, and the S atom is far away from surface of silver nanoparticles, and there is also a certain angle between the plane of benzene ring and the surface of silver nanoparticles. Here it is demonstrated the calculated Raman frequencies are in good agreement with experimental values, and the calculated Raman frequencies are also helpful to infer the adsorption behaviors of 4- mereaptobenzoic acid molecules.

关键词： adsorption behavior Surface-enhanced Raman scattering Density functional theory

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Insight into mineral flotation fundamentals through the DFT method

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International Journal of Mining Science and Technology 2021年第6期31卷 983-994页

作者： Weiyong Cui Jianhua Chen College of Chemistry and Chemical Engineering Guangxi UniversityNanning 530004China School of Resources Environment and MaterialsGuangxi UniversityNanning 530004China Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials Guangxi UniversityNanning 530004China

Flotation is a complex process that occurs in solid-liquid-gas multiphase systems,and its main factors include the minerals,separation medium,as well as various flotation *** study of mineral properties and interactions with other components such as reagents and water lays the basic theoretical foundation for *** functional theory(DFT) calculations can qualitatively evaluate the exchange of matter and energy between the mineral system and the surroundings and quantitatively characterize these behaviors,which greatly expands the breadth and depth of flotation *** review systematically summarizes the advances of flotation research based on DFT studies,including the study of mineral crystal chemistry represented by the theory of lattice defects,mineral surface hydration such as hydrophilicity and hydrophobicity,surface regulation mechanism,and collecting mechanism based on surface adsorption *** significantly,it systematically elaborates different types of collectors according to their characteristics and emphatically explains the mechanism of some typical collectors in detail.

关键词： Flotation fundamentals adsorption behavior Crystal and surface Density functional theory

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