Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks
文献信息
Diego A. Gomez, Aldo F. Combariza, German Sastre
The confinement effects upon hydrogen adsorption in Cu(II)-paddle wheel containing metal–organic frameworks (MOFs) were evaluated and rationalized in terms of the structural properties (cavity types and pore diameters) of PCN-12, HKUST-1, MOF-505, NOTT-103 and NOTT-112. First-principles calculations were employed to identify the strongest adsorption positions at the paddle wheel inorganic building unit (IBU). The adsorption centres due to confinement were located through analysis of 3D occupancy maps obtained from the hydrogen trajectories computed via molecular dynamics simulations. It was found that the confinement enhances the adsorption on the weakest adsorption centres around the IBU in regions close to the narrowest windows and promotes the formation of new adsorption regions into the small cavities. Our results indicate that at low pressure, the high H2 uptake in these materials is partly due to the presence of small cavities (5.3–8.5 Å) or narrow windows where the long-range contribution to the adsorption becomes important. Conversely, confinement effects in cavities with diameters >12 Å were not observed.
相关文献
Temperature-responsive hydrogels via the electrostatic interaction of amphiphilic diblock copolymers with pendant-ion groups
Hye Yun Lee, Seung Hun Park, Jae Ho Kim, Moon Suk Kim
DOI: 10.1039/C7PY01460K
Branching and molar mass analysis of low density polyethylene using the multiple preparative fractionation concept
P. S. Eselem Bungu, H. Pasch
DOI: 10.1039/C7PY02076G
Recyclable and efficient polyurethane-Ir catalysts for direct borylation of aromatic compounds
Akihiro Kimura, Haruka Hayama, Hassan Nageh, Yue Wang, Naofumi Naga
DOI: 10.1039/C7PY01509G
Preparation of semifluorinated poly(meth)acrylates by improved photo-controlled radical polymerization without the use of a fluorinated RAFT agent: facilitating surface fabrication with fluorinated materials
Qinzhi Quan, Honghong Gong, Mao Chen
DOI: 10.1039/C8PY00990B
Polyethenetetrathiolate or polytetrathiooxalate? Improved synthesis, a comparative analysis of a prominent thermoelectric polymer and implications to the charge transport mechanism
Lukas Stepien, Robert Grafe, Olga Guskova, Anton Kiriy, Frank Simon, Heiko Reith, Kornelius Nielsch, Gabi Schierning, Deepa Kasinathan
DOI: 10.1039/C8PY00931G
A pH-responsive polymer based on dynamic imine bonds as a drug delivery material with pseudo target release behavior
Yangchun Tao, Siwei Liu, Yi Zhang, Zhenguo Chi, Jiarui Xu
DOI: 10.1039/C7PY02108A
您可能还喜欢
2-Bromo-4-chloro-1-(difluoromethyl)benzene(CAS号:1261476-50-9)的市场或研究趋势如何?
随着环保要求的提高和安全意识的增强,该化合物的研究和应用趋势正逐渐转向更安全、更环境友好的替代品。市场关注点主要集中在开发新型合成方法和绿色化学路径,以减少有害...
如何处理含有2,9 - 二苯基-1,10 - 菲罗啉(CAS号:25677-69-4)的废料?
处理含有2,9 - 二苯基 - 1,10 - 菲罗啉的废料时,应先将其收集在适当的容器中,避免与其他化学品混合。随后,可以通过水解或氧化等方法进行处理,直至达到...
处理(6-氯-吡嗪-3-基)-(4-乙基-哌嗪-1-基)-甲酮(CAS号:1178836-15-1)时应注意哪些实验室安全事项?
处理(6-氯-吡嗪-3-基)-(4-乙基-哌嗪-1-基)-甲酮时,应穿戴适当的个人防护装备(PPE),包括手套、护目镜和实验室外套。在通风橱中操作以确保良好的通...
处理(R)-2-氯-1-(2,4-二氯苯基)乙醇(CAS号:114446-57-0)时应注意哪些实验室安全事项?
在处理(R)-2-氯-1-(2,4-二氯苯基)乙醇时,应佩戴防护眼镜、实验室外套和手套,确保通风橱开启以减少接触和吸入的风险。避免直接接触皮肤和眼睛。处理过程中...
在合成中是否有3-氯-6-(3-氯哌啶-1-基)吡嗪(CAS号:1185310-37-5)的替代品?
可考虑使用类似结构的化合物作为替代品,如3-氯-6-(哌啶-1-基)吡嗪或3-氯-6-(2-氯哌啶-1-基)吡嗪,这些化合物在结构上与目标化合物相似,可能具有相...
苯并三氮唑-5-甲酸乙酯(CAS号:73605-91-1)通常如何合成?
该化合物可以通过乙酸乙酯与5-溴-1H-苯并三氮唑的反应合成,通常在无水条件下进行。合成过程中,需要使用适当的溶剂如乙酸乙酯,并在适当的温度下反应。该反应具有较...
什么是一水硫酸镁(CAS号:14168-73-1)?
一水硫酸镁是一种无机化合物,化学式为MgSO₄·H₂O,CAS号为14168-73-1。它由镁离子、硫酸根离子和一个结晶水分子组成,通常呈现为白色粉末或颗粒状固...
氘代-1,3-二氯-2-丙醇(CAS号:1173020-20-6)应用于哪些行业?
氘代-1,3-二氯-2-丙醇主要应用于医药和有机合成领域,作为研究化合物的氘代替代品,用于标记和追踪反应过程。此外,在聚合物和半导体生产中也有一定的应用潜力。
如何储存氰乙酸环己酯(CAS号:52688-11-6)?
氰乙酸环己酯应储存在阴凉、干燥、通风良好的环境中,远离火源和热源,防止阳光直射。储存容器应密封良好,避免与空气接触,防止发生不必要的反应。
2-碘-4-硝基苯胺(CAS号:6293-83-0)的市场或研究趋势如何?
目前,2-碘-4-硝基苯胺在医药和农药领域有一定的研究和应用,尤其是在开发新型药物和农药产品方面。然而,由于其潜在的环境和健康风险,行业正趋向于寻找更为安全和环...
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.













![4-[(4-Bromophenyl)sulfonyl]thiomorpholine structure 4-[(4-Bromophenyl)sulfonyl]thiomorpholine structure](https://cnstatic.chemtradehub.com/structs/223/223555-81-5-2d67.webp)
![Bis(N,N''-dimethylpiperazine)tetra[copper(I) iodide] structure Bis(N,N''-dimethylpiperazine)tetra[copper(I) iodide] structure](https://cnstatic.chemtradehub.com/structs/140/1401708-91-5-2b86.webp)