The mechanism of thiophene oxidation on metal-free two-dimensional hexagonal boron nitride
文献信息
Naixia Lv, Linghao Sun, Linlin Chen, Yujun Li, Jinrui Zhang, Peiwen Wu, Hongping Li, Wenshuai Zhu, Huaming Li
Hexagonal boron nitride (h-BN) as an outstanding catalyst has been applied in oxidative desulfurization (ODS). In order to increase its catalytic performance, deep insight into the catalytic mechanism is urgent. In this work, DFT calculations were carried out to explore thiophene oxidation on the h-BN surface sites, involving the perfect and zigzag B, zigzag N, and armchair edge sites, and B- or N-monovacancy site. The calculated results show that O2 is easily activated on defect sites such as the edge sites and N-vacancy sites. For the thiophene oxidation mechanism, our results show that the zigzag N edge site is the most favorable active site, followed by the armchair and zigzag B edge sites. For the vacancy sites, although they are active for O2 dissociation, the dissociated O is trapped in the vacancy site, and they are not active for eventual sulfone formation.
相关文献
Highly efficient access to well-defined linear polymers with substantial vinyl pendants via ATRP of divinyl monomers
Xiao-Yan Wang, Xiu-Li Sun, Zhi-Hao Chen, Feng Wang, Sunewang R. Wang, Yong Tang
DOI: 10.1039/C8PY00797G
Self-assembly of random co-polymers for selective binding and detection of peptides
Bo Zhao, Mahalia A. C. Serrano, Jingjing Gao, Jiaming Zhuang
DOI: 10.1039/C7PY01947E
Polyurethane with an ionic liquid crosslinker: a new class of super shape memory-like polymers
Prasanta Kumar Behera, Prantik Mondal, Nikhil K. Singha
DOI: 10.1039/C8PY00549D
Thermoresponse and self-assembly of an ABC star quarterpolymer with O2 and redox dual-responsive Y junctions
Xiaoqi Zhao, Wentao Wu, Jian Zhang, Wenxue Dai, Youliang Zhao
DOI: 10.1039/C8PY00085A
Visible light-induced iniferter polymerization of methacrylates enhanced by continuous flow
Maarten Rubens, Phanumat Latsrisaeng
DOI: 10.1039/C7PY01157A
Thermoresponsive hybrid double-crosslinked networks using magnetic iron oxide nanoparticles as crossing points
Thomas Blin, Antoine Niederberger, Lazhar Benyahia, Jérôme Fresnais, Véronique Montembault, Laurent Fontaine
DOI: 10.1039/C8PY01006D
Fabrication of color changeable CO2 sensitive nanofibers
Jiaojiao Shang, Shaojian Lin, Patrick Theato
DOI: 10.1039/C7PY01628J
您可能还喜欢
如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?
1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。
Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?
Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...
2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?
2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...
2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?
该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...
如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?
盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...
什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?
2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...
5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?
随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...
2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?
2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










phosphoryl}methyl 4-methylbenzenesulfonate structure {[3-(Hexadecyloxy)propoxy](hydroxy)phosphoryl}methyl 4-methylbenzenesulfonate structure](https://cnstatic.chemtradehub.com/structs/864/864068-45-1-ba7c.webp)



