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DIMERIZATION AND HYDRATION OF GLYOXYLIC ACID: A COMPUTATIONAL STUDY 乙醛酸的二聚化和水化:一个计算研究
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1638378
Ruchi Kohli, Anu Mittal, A. Mittal
The hydrogen-bonded dimers and 1:1 complexes formed between glyoxylic acid (GA) and H2O have been investigated employing computational techniques like Natural Bond Orbital (NBO) analysis and Atoms in Molecules (AIM) etc. All calculations are carried at B3LYP/6-311++G** level. Seven dimers and four monohydrates are located on the potential energy surface (PES) each for intramolecular hydrogen bonding (IHB) stabilized G3 and non-IHB stabilized rotamer G1. The most stable dimer and hydrate are formed by non-IHB stabilized rotamer G1. In the most stable dimer, two GA units interact in a duo of C=O…H-O hydrogen bonds forming an eight-membered ring structure. In most stable hydrate, H2O acts as a hydrogen bond acceptor and GA acts as an HB donor. The stabilization energies are calculated and the effect of basis set superposition errors (BSSE) is also considered. A good correlation is found between S.E. and the sum of AIM electron densities at bond critical points for both dimers and hydrates. The gas phase hydration and clustering of GA drive new particle formation for atmospheric aerosols, which affect climate, weather, and human health, hence the study has a significant environmental concern.
采用自然键轨道(NBO)和分子中原子(AIM)等计算方法研究了乙醛酸(GA)与水之间形成的氢键二聚体和1:1配合物。所有计算均在B3LYP/6-311++G**水平下进行。7个二聚体和4个一水合物分别位于分子内氢键(IHB)稳定的G3和非IHB稳定的旋转体G1的势能表面(PES)。最稳定的二聚体和水合物是由非ihb稳定的旋转体G1形成的。在最稳定的二聚体中,两个GA单元在两个C=O…H-O氢键中相互作用,形成一个八元环结构。在大多数稳定的水合物中,H2O作为氢键受体,GA作为HB供体。计算了稳定能,并考虑了基集叠加误差(BSSE)的影响。在二聚体和水合物的键临界点处,S.E.与AIM电子密度和之间有很好的相关性。GA的气相水化和聚类驱动大气气溶胶新粒子的形成,影响气候、天气和人类健康,因此该研究具有重要的环境意义。
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引用次数: 0
EXPLORATION OF COPPER-BASED COORDINATION POLYMER AS CATALYST: HIGH YIELD OXIDATIVE COUPLING OF BENZYLAMINE TO IMINE 铜基配位聚合物催化苯胺与亚胺高收率氧化偶联的探索
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1638350
Aieshri Swargiary
Benzylamine to imine conversion through oxidative coupling reaction has been achieved with almost 91% yield under very mild conditions by applying a one-dimensional coordination polymer as a catalyst and tert-butyl hydroperoxide (TBHP) as an oxidizing agent. The 1D-coordination polymer, [{Cu2(2,3-pydc)2(2,2ʹ-bpy) (H2O)2}.4H2O]n(A) has been re-synthesized by different synthetic process using the ligands 2,3- pyridinedicarboxylic acid (2,3-pydc) and 2,2Ꞌ-bipyridine (2,2Ꞌ-bpy) and it has been characterized by utilizing different physicochemical techniques such as IR-spectroscopy, UV-Vis spectroscopy, elemental analysis and TGDTA analysis including reestablishment of X-ray single crystal structure. The proposed mechanism of the reaction indicates that the catalytic reaction is facilitated by a flexible and coordinatively unsaturated Cu(II) center and through the formation of tert-butyl peroxy radical.
以一维配位聚合物为催化剂,过氧化叔丁基(TBHP)为氧化剂,在非常温和的条件下,通过氧化偶联反应将苯胺转化为亚胺,收率接近91%。以2,3-吡啶二羧酸(2,3-pydc)和2,2Ꞌ-联吡啶(2,2Ꞌ-bpy)为配体,通过不同的合成工艺重新合成了一维配位聚合物[{Cu2(2,3-pydc)2(2,2 -pydc) (H2O)2}. 4h2o]n(A),并利用不同的物理化学技术,如红外光谱、紫外-可见光光谱、元素分析和TGDTA分析(包括重建x射线单晶结构)对其进行了表征。提出的反应机理表明,灵活的配位不饱和Cu(II)中心和叔丁基过氧自由基的形成促进了催化反应。
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引用次数: 0
GREEN SYNTHESIS AND CHARACTERIZATION OF CODOPED ZnO NANOPARTICLES VIA THE ACCUMULATION OF COBALT ION ONTO PISTIA (Pistia stratiotes L.,) PLANT TISSUE AND ITS PHOTOCATALYTIC ACTIVITY TOWARD ORGANOSULFUR POLLUTANTS 绿色合成、钴离子富集共掺杂氧化锌纳米粒子及其对有机硫污染物的光催化活性研究
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2021.1618165
N. Rani, P. Pavani, Chebolu Naga Sesha Sai Pavan Kumar, Satwinder Singh Marok, S. Tulasi
Water pollution has recently become a serious global problem and hence researchers were focusing to develop innovative methods for the purification of water and then getting access to purified water by reducing pollution. As a result, the current study concentrated on synthesizing cobalt-doped zinc oxide nanoparticles by accumulating cobalt ions on Pistia (Pistiastratiotes L.) plant tissue and combining them with zinc acetate precursor. Further, the synthesized particles were analyzed for their efficiency in photo-desulphurization of organo sulphur compounds such as Dibenzothiophene and 2,5-dimethyl thiophene. Various characterization studies proved that the nanoparticles were oval in shape and had particle sizes of 8-34 nm and the particles were distributed with less aggregation. The particles have 47 % of zinc element and 21% cobalt with hexagonal (wurtzite) crystalline structure. The synthesized Co-doped ZnO nanoparticles were utilized for the desulfurization of Sulphur containing pollutants such as dibenzothiophene and 2,5-dimethyl thiophene. The results proved that rapid desulfurization was observed during the initial time of the study. The % desulfurization of 14.36±0.136 and 19.63±0.201% was observed within 5 min of the study for dibenzothiophene and 2,5-dimethyl thiophene. Whereas the high % desulfurization was noticed within less time of 25 min wherein the % desulfurization was observed to be 95.61±0.279 and 93.66±0.137 for dibenzothiophene and 2,5-dimethyl thiophene respectively. The removal of harmful heavy metals utilizing the Pistia plant and recycling in the wastewater treatment process may therefore be inferred as being highly valued. Additionally, the Co-doped ZnO photocatalysts might improve photocatalytic activity owing to the catalysts' porosity and the hole recombination and electron suppression.
近年来,水污染已成为一个严重的全球性问题,因此研究人员致力于开发创新的水净化方法,然后通过减少污染来获得纯净水。因此,目前的研究主要集中在通过在Pistia (Pistiastratiotes L.)植物组织中积累钴离子并将其与醋酸锌前体结合来合成钴掺杂氧化锌纳米颗粒。此外,还分析了合成颗粒对有机硫化合物(如二苯并噻吩和2,5-二甲基噻吩)的光脱硫效率。各种表征研究表明,纳米颗粒呈椭圆形,粒径在8 ~ 34 nm之间,颗粒聚集较少。颗粒中含有47%的锌元素和21%的钴元素,具有六方(纤锌矿)晶体结构。合成的共掺杂ZnO纳米粒子用于二苯并噻吩和2,5-二甲基噻吩等含硫污染物的脱硫。结果表明,在研究初期,脱硫速度较快。二苯并噻吩和2,5-二甲基噻吩在5 min内脱硫率分别为14.36±0.136和19.63±0.201%。二苯并噻吩的脱硫率为95.61±0.279,2,5-二甲基噻吩的脱硫率为93.66±0.137,脱硫时间较短,仅为25 min。因此,可以推断,利用Pistia工厂去除有害重金属和在废水处理过程中进行回收是非常有价值的。此外,共掺杂ZnO光催化剂由于其多孔性、空穴复合和电子抑制而提高了光催化活性。
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引用次数: 0
APPLICATION OF HETEROGENEOUS CATALYST OF Meti SHELLS (Batissa violecea L. von Lamark 1818) IN THE PRODUCTION OF BIODIESEL BASED ON MORINGA SEED OIL 木壳(Batissa violecea L. von Lamark 1818)非均相催化剂在辣木籽油生产生物柴油中的应用
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1616951
Ruslan, J. Hardi, M. Mirzan, Muliana, M. Ganti
Meti shell contains calcium carbonate which can be calcined into CaO and used as a heterogeneous catalyst in biodiesel synthesis. This study evaluated the ability of CaO catalyst from Meti shell with concentrations of 1, 2, 3, 4, and 5% for the synthesis of biodiesel from Moringa seed oil at various transesterification times (1, 2, 3, and 4 hours). The presence of CaO in the Meti shell was indicated by diffraction at 2θ angles of 32.47o , 37.74o , 54.22o , 64.65o , and 67.67oC. Utilizing CaO 3% and a transesterification reaction time of 3 hours resulted in an Rf value corresponding to the standard biodiesel Rf ranges, i.e. 0.69 and 0.66, respectively. The synthesized biodiesel has the highest methyl oleate content of 59.16% with characteristics that have met Indonesian National Standard (SNI 04-7182-2006), including water content of 0.004%, an acid number of 0.06 mg KOH/g, saponification number 273.6 mgKOH/g, iodine number 78.678 g iodine/100 g, the cloud point is 10oC, the pour point is 21oC, however, the cetane number is still below the minimum number of 51.
Meti壳含有碳酸钙,可煅烧成CaO作为生物柴油合成的多相催化剂。本研究评估了在不同的酯交换时间(1、2、3、3和4小时)下,来自Meti壳的CaO催化剂在1,2,3和4小时浓度下合成辣木籽油生物柴油的能力。在2θ角32.47°、37.74°、54.22°、64.65°和67.67°的衍射处,证实了CaO在Meti壳层中的存在。当CaO浓度为3%,酯交换反应时间为3小时时,得到的Rf值与标准生物柴油的Rf范围一致,分别为0.69和0.66。合成的生物柴油油酸甲酯含量最高,达到59.16%,符合印尼国家标准(SNI 04-7182-2006),其中水分含量为0.004%,酸值为0.06 mgKOH/g,皂化值为273.6 mgKOH/g,碘值为78.678 g碘/100 g,浊点为10℃,倾点为21℃,但十六烷值仍低于最低值51。
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引用次数: 0
PHYTOCHEMICALS ANALYSIS AND CYTOTOXIC ACTIVITY OF Lansium domesticum Corr EXTRACT-CISPLATIN COMBINATION AGAINST PANC-1 CELL LINE 国产兰提取物-顺铂联合对PANC-1细胞株的植物化学分析及细胞毒活性
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1617074
M. F. Lubis, P. Hasibuan, V. E. Kaban, R. Astyka
The use of chemotherapy such as cisplatin in treating cancer alone can cause many problems, including side effects and resistance. Therefore, currently, efforts are being made to combine cisplatin with natural ingredients such as ethanol extract from duku leaves. Then extracted using ethanol as a solvent. The secondary metabolites of the extract were identified using LC-MS/MS with mobile phase A (0.1 percent formic acid in water) and phase B (0.1 percent formic acid in acetonitrile). The extract and cisplatin were determined by their IC50 values as the basis for carrying out the combination test using the MTT method. All data obtained were processed with Microsoft Excel and analyzed with SPSS 23. The ethanol extract of duku leaves contains about 15 compounds that cannot be clearly identified because they are not listed in the LC-MS/MS library used. Interestingly, there were 5 compounds that gave a sufficiently large absorption each at a retention time of 1.08; 5.18; 9.45; 9.57; 10.70; and 10.82. Cisplatin has stronger cytotoxic properties than the extract with IC50 values of 3.02±0.05 µg/mL and 28.61±0.13 µg/mL, respectively. The combination of these two substances is synergistic with a combination index <1. the combination of extract and cisplatin at doses of 1.75:0.75 and 1.75:0.375 had very strong synergy with a combination index of 0.01 (p>0.05). However, the mechanism of action of this combination is not yet known clearly, so further research is needed on it.
单独使用顺铂等化疗药物治疗癌症会引起许多问题,包括副作用和耐药性。因此,目前正在努力将顺铂与天然成分如杜鹃叶乙醇提取物结合起来。然后用乙醇作为溶剂提取。采用液相色谱-质谱联用技术,以流动相A(0.1%甲酸水溶液)和流动相B(0.1%甲酸乙腈水溶液)对提取物的次级代谢物进行鉴定。采用MTT法测定提取液和顺铂的IC50值,作为进行联合试验的依据。所有数据均采用Microsoft Excel软件处理,SPSS 23软件分析。杜古叶乙醇提取物中含有约15种未在LC-MS/MS文库中明确鉴定的化合物。有趣的是,有5种化合物的吸收率足够大,每种化合物的保留时间为1.08;5.18;9.45;9.57;10.70;和10.82。顺铂具有较强的细胞毒性,IC50值分别为3.02±0.05µg/mL和28.61±0.13µg/mL。两种物质联合使用具有增效作用(联合指数0.05)。但该组合的作用机制尚不清楚,还需进一步研究。
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引用次数: 0
SQUID PENS MEDIATED SILVER NANOPARTICLES SYNTHESIS, ITS CHARACTERISATION, AND BIOLOGICAL ACTIVITIES 鱿鱼笼介导的纳米银合成、表征及其生物活性
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1618129
V. Ragunathan, Meenambiga Setti Sudharsan, Roshini S.R., Gomathy Sundar, Chithra K.
This research scintillates the synthesis of silver nanoparticles from chitosan (C-AgNps) from squid pens as a reducing and stabilizing agent and assesses its antioxidant, antibacterial, and anticancer potentials. The nanoparticles were 240 to 290 nm with excellent stability of +98.2 mV. The C-AgNps possessed an excellent 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging activity with an IC50 of 6.65 µg/mL. The C-AgNps showed exceptional antibacterial properties against S. aureus, B. subtilis, P. aeruginosa, and E. coli using a good diffusion assay. The C-AgNps also showed outstanding anticancer properties against A375 human skin malignant melanoma. Thus, the C-AgNps could be used as antimicrobial and anticancer agents for novel therapeutics after lead optimization and in-vivo clinical trials.
本研究以鱿鱼圈壳聚糖(C-AgNps)为还原剂和稳定剂合成纳米银,并评价其抗氧化、抗菌和抗癌潜力。纳米颗粒粒径为240 ~ 290 nm,稳定性为+98.2 mV。C-AgNps具有良好的2,2-二苯基-1-苦味酰肼(DPPH)清除活性,IC50为6.65µg/mL。通过良好的扩散试验,C-AgNps对金黄色葡萄球菌、枯草芽孢杆菌、铜绿假单胞菌和大肠杆菌表现出优异的抗菌性能。C-AgNps对A375人皮肤恶性黑色素瘤也表现出显著的抗癌特性。因此,经过先导优化和体内临床试验,C-AgNps可作为新型治疗药物的抗菌和抗癌药物。
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引用次数: 0
GC-MS AND OPTICAL CHARACTERIZATION, BIOLOGICAL PROPERTY STUDIES OF ETHANOLIC EXTRACT OF KABASURAKUDINEER AND MOLECULAR DOCKING INVESTIGATION OF (E)-3-PHENYL-1-(2, 2, 4- TRIMETHYLQUINOLIN-1-YL) PROP-2-EN-1-ONE kabasurakudineer乙醇提取物的Gc-ms、光学表征、生物学特性研究以及(e)-3-苯基-1-(2,2,4 -三甲基喹啉-1-基)prop-2-en-1-one的分子对接研究
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1628147a
K. Laavanya, B. Manju, D. A. Shirmila, M. Priya, J. Hemalatha, G. Usha
The recent global COVID-19 pandemic has drawn awareness among the people towards Kabasura Kudineer (KSK) and its healthcare benefits in Tamil Nadu, India. It has been traditionally used for effective management of respiratory ailments such as flu and colds. Nine Phytochemicals were identified through the Gas ChromatographyMass Spectrometry (GCMS) study, from the KSK extract with ethanol. Fourier transforms infrared (FT-IR), FTRAMAN, and UV studies were carried out for spectral investigations on the same KSK extract. The in vitro evaluation reveals the antimicrobial, cytotoxicity, and anticancer activity against human carcinoma (HT29) cells. One of the compounds was utilized for AutoDocking to check the anticancer efficacy of the KSK extract.
最近的全球COVID-19大流行引起了人们对印度泰米尔纳德邦Kabasura Kudineer (KSK)及其医疗保健福利的认识。传统上,它被用于有效治疗呼吸道疾病,如流感和感冒。通过气相色谱-质谱(GCMS)研究,从乙醇提取的KSK提取物中鉴定出9种植物化学物质。傅里叶变换红外(FT-IR), FTRAMAN和UV研究对同一KSK提取物进行了光谱研究。体外评价显示其对人癌(HT29)细胞具有抗菌、细胞毒性和抗癌活性。其中一种化合物被用于AutoDocking以检查KSK提取物的抗癌功效。
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引用次数: 0
GREEN APPROACH FOR THE PREPARATION OF 2-ARYL-1, 3-BENZOXAZOLE DERIVATIVES BY USING Amla Fruit EXTRACT 摘要以阿姆拉果提取物为原料制备2-芳基- 1,3 -苯并恶唑衍生物的绿色方法
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1628174
Shahabaj M. Bagwan, M. Farooqui, M. A. Pathan, Satish M Patil, Mohamad Asif
One pot, rapid and green preparation of 2-aryl-1,3-benzoxazole and their derivatives via the reaction of o-amino phenol and substituted aryl aldehydes by using amla fruit extract at room temperature or under microwave radiation. Amla fruit extract is a biocatalyst associated with low-cost, inexpensive, non-volatile, and environmentally friendly. The prepared catalyst shows many chemical, phytochemical, and anti-oxidant constituents, which are unfavorable to increase the acidic contents of water extract. The noteworthy benefits of this process are simple, easy methodology, an excellent yield of product, minimum time of reaction, ease of separation, easy work, and green catalyst. The prepared compound where characterized by analytical or spectroscopic techniques such as FT-IR (infrared) spectrum, H1-NMR, C13-NMR, and LC-MS (Mass) analysis.
以阿姆拉果提取物为原料,在室温或微波辐射下,以邻氨基酚和取代芳基醛为原料,一锅、快速、绿色制备2-芳基-1,3-苯并恶唑及其衍生物。阿姆拉果提取物是一种低成本、廉价、不挥发、环保的生物催化剂。所制备的催化剂含有多种化学、植物化学和抗氧化成分,不利于提高水提物的酸性含量。该工艺具有方法简单、收率高、反应时间短、易分离、操作简便、催化剂环保等优点。用FT-IR(红外)光谱、H1-NMR、C13-NMR和LC-MS(质量)分析等分析或光谱技术对所制备的化合物进行表征。
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引用次数: 0
In-vitro ANTI-INFLAMMATORY AND ANTIOXIDANT ACTIVITY OF NOVEL 1-SUBSTITUTED-3-SUBSTITUTED PROPANE-1,3-DIONES (β-DIKETONES) DERIVED FROM VANILLIN 香兰素衍生的新型1-取代-3-取代丙烷-1,3-二酮(β-二酮)的体外抗炎和抗氧化活性
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1618193
Pravin S. Bodkhe, Sushil K. Pagariya, Prafulla P.Chaudhari
In synthetic chemistry,propane-1,3-diones or β-diketones act as significant intermediates for the synthesis of core heterocycles due to their specific chemoselectivity properties as well as provide convenient building blocks to biologically active substituents. In the present work, a new series of β-diketones namely 1-(5’-Formyl-2’-hydroxy3’-methoxyphenyl)-3-(substitutedphenyl) propane-1,3-diones 4(a-e) have been synthesized from versatile 4- hydroxy-3-methoxybenzaldehyde viz. vanillin and studied their invitro anti-inflammatory and antioxidant potential by performing inhibition of protein denaturation assay and reducing power assay method respectively. All the newly synthesized compounds exhibit notable and satisfactory anti-inflammatory potential as well as potent antioxidant activity due to the presence of vanillin moiety in their molecular structure
在合成化学中,丙烷-1,3-二酮或β-二酮由于其特定的化学选择性而成为核心杂环合成的重要中间体,并为生物活性取代基的合成提供了方便的基础。本文以多用途的4-羟基-3-甲氧基苯甲醛即香兰素为原料合成了1-(5 ' -甲酰基-2 ' -羟基3 ' -甲氧基苯基)-3-(取代苯基)丙烷-1,3-二酮4(a-e)系列β-二酮,并分别通过抑制蛋白变性实验和还原力实验研究了它们的体外抗炎和抗氧化能力。所有新合成的化合物由于其分子结构中存在香兰素片段而表现出令人满意的抗炎潜力和强大的抗氧化活性
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引用次数: 0
ONE-POT PREPARATION OF MAGNETIC BIOCHAR FROM DRAGON FRUIT BRANCH FOR CATALYTIC OZONATION OF SUNSET YELLOW 火龙果枝磁性生物炭一锅法催化臭氧氧化日落黄的研究
Q4 EDUCATION & EDUCATIONAL RESEARCH Pub Date : 2023-01-01 DOI: 10.31788/rjc.2023.1638383
H. Nguyen, H. Nguyen, Tuyet-Mai Tran-Thuy, L. Nguyen, H.H. Lam, D. V. Nguyen
Dragon fruit branches are an abundant and underutilized waste released from the annual pruning of dragon fruit. In this study, dragon fruit branches were used for the first time as a raw material for producing magnetic biochar through one-pot pyrolysis. The results showed that zero-valent iron and magnetite particles were generated in the carbon matrix, providing a saturation magnetization of 5.92 emu/g. Due to FeCl3 activation, magnetic biochar possessed a total pore volume of 0.15 cm3 /g and a specific surface area of 203 m2 /g. Subsequently, magnetic biochar was explored as a catalyst for enhanced ozonation of sunset yellow. 95% of sunset yellow (50 ppm) was treated within 80 min at pH 7.0. From the calculation results using pseudo-first-order kinetics, the sunset yellow decolorization constant was improved by 79% by using the magnetic biochar catalyst compared to ozone alone. Overall, dragon fruit branchderived magnetic biochar is a promising material, especially as a green catalyst, because of its magnetic separability and potential catalytic activity for the treatment of sunset yellow by ozone.
火龙果枝是火龙果每年修剪后释放的大量未充分利用的废弃物。本研究首次以火龙果枝为原料,采用一锅热解法制备磁性生物炭。结果表明:碳基体中生成了零价铁和磁铁矿颗粒,饱和磁化强度为5.92 emu/g;由于FeCl3的活化,磁性生物炭的总孔体积为0.15 cm3 /g,比表面积为203 m2 /g。随后,研究了磁性生物炭作为催化剂对日落黄臭氧化的促进作用。95%的日落黄(50 ppm)在pH 7.0条件下在80分钟内处理。从拟一级动力学计算结果来看,与单独使用臭氧相比,使用磁性生物炭催化剂可使日落黄脱色常数提高79%。总之,火龙果枝衍生的磁性生物炭由于其磁性可分离性和潜在的臭氧处理日落黄的催化活性,是一种很有前途的材料,特别是作为绿色催化剂。
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引用次数: 1
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Rasayan Journal of Chemistry
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