Toward in silico modeling of palladium–hydrogen–carbon nanohorn nanocomposites
文献信息
Piotr Kowalczyk, Artur P. Terzyk, Piotr A. Gauden, Sylwester Furmaniak, Katsumi Kaneko
We present the first in silico modeling of the Pd–H-single-walled carbon nanohorn nanocomposites. Temperature-quench Monte Carlo simulations are used to generate the most stable morphologies of Pd81 clusters (cluster sizes of ∼2 nm) deposited inside the morphologically defective single-walled carbon nanohorns (S. Furmaniak, A. P. Terzyk, K. Kaneko, P. A. Gauden, P. Kowalczyk, T. Itoh, Phys. Chem. Chem. Phys., 2013, 15, 1232–1240). The optimized Pd81-single-walled carbon nanohorn nanocomposites are next used in calculating the H binding energy distributions at 300 K. The most stable positions of H impurity in confined Pd81 clusters are identified, showing subsurface character of H absorption from the dilute H2 gas at 300 K. The H binding energy distribution on the Pd(100) open surface at 300 K is computed and compared with those corresponding to Pd81–single-walled carbon nanohorn nanocomposites. Finally, the impact of the Pd–H short-range order on the H binding energy is explored and critically discussed.
相关文献
Dendritic supramolecular assemblies for drug delivery
Meredith T. Morgan, Michael A. Carnahan, Stella Finkelstein, Carla A. H. Prata, Lovorka Degoricija, Stephen J. Lee, Mark W. Grinstaff
DOI: 10.1039/B502411K
Chiral azide-bridged two-dimensional Cu(ii) compounds showing a field-induced spin–flop transition
Young Sin You, Jung Hee Yoon, Hyoung Chan Kim, Chang Seop Hong
DOI: 10.1039/B507051A
Novel HEXOL-type cyclometallated iridium(iii) complexes: stereoselective synthesis and structure elucidation
Liangru Yang, Alex von Zelewsky, Helen Stoeckli-Evans
DOI: 10.1039/B507769A
Effects of nanoconfinement on the morphology and reactivity of organic materials
DOI: 10.1039/B502849N
Simple iron-aminecatalysts for the cross-coupling of aryl Grignards with alkyl halides bearing β-hydrogens
Robin B. Bedford, Duncan W. Bruce, Robert M. Frost, Michael Hird
DOI: 10.1039/B507133J
Shape-dependent magnetic properties of low-dimensional nanoscale Prussian blue (PB) analogue SmFe(CN)6·4H2O
Hao-Ling Sun, Hongtao Shi, Fei Zhao, Limin Qi, Song Gao
DOI: 10.1039/B507240A
Total synthesis of buergerinin F via effective construction of the asymmetric quaternary carbons using an enantioselective aldol reaction
Isamu Shiina, Yo-ichi Kawakita, Ryoutarou Ibuka, Kazutoshi Yokoyama, Yu-suke Yamai
DOI: 10.1039/B507401K
Analysis of key steps in the catalytic cross-coupling of alkyl electrophiles under Negishi-like conditions
Gavin D. Jones, Chris McFarland, Thomas J. Anderson, David A. Vicic
DOI: 10.1039/B504996B
Immobilization of ionic liquid with polyelectrolyte as carrier
Yanfei Shen, Yuanjian Zhang, Qixian Zhang, Tianyan You, Ari Ivaska
DOI: 10.1039/B507688A
您可能还喜欢
4-[[6-(3-苯基苯基)-7H-嘌呤-2-基]氨基]苯磺酰胺(CAS号:2079895-42-2)适用哪些法规指南?
该化合物需遵循REACH法规以确保其安全使用和管理。同时,根据其潜在的生物降解性和毒性,也需要符合GHS分类中的相应要求。此外,若用于医药或食品相关领域,则还需...
反式-度骨化醇(CAS号:74007-20-8)的物理化学性质是什么?
反式-度骨化醇是一种脂溶性维生素D3的衍生物,呈无色或白色结晶性粉末,不溶于水,溶于乙醇、丙酮、氯仿等有机溶剂。其分子式为C28H44O,分子量为404.65。...
莲花掌苷(CAS号:59282-56-3)的市场或研究趋势如何?
莲花掌苷作为一种天然产物,近年来在抗炎、抗癌等生物活性研究方面显示出一定的潜力,因此市场需求逐渐增长。市场动态方面,随着天然产物开发的深入,预计该化合物的研究会...
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯(CAS号:1150271-64-9)应用于哪些行业?
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯在医药领域有着广泛的应用,它可以用作药物合成中的中间体。此外,它还可以用于有机合成,特别是在构建复杂杂环化合...
什么是methyl 2-(4-bromophenyl)-3-methylbutanoate(CAS号:1061284-70-5)?
methyl 2-(4-溴苯基)-3-甲基丁酸甲酯是一种化学物质,分子式为C12H13BrO2。它是一种有机化合物,具有一定的挥发性和易燃性。
CJC1-295(CAS号:863288-34-0)的物理化学性质是什么?
CJC1-295是一种具有复杂肽链结构的化合物,其分子量约为1875 Da。该化合物在水中具有一定的溶解性,但在有机溶剂中的溶解性不佳。它是一种反应活性化合物,...
三正丁基锍碘(CAS号:18146-62-8)的市场或研究趋势如何?
三正丁基锍碘作为一种重要的有机硫化合物,主要用于有机合成中作为亲电试剂。近年来,由于其在合成中的广泛应用,市场对其需求持续增长。此外,随着绿色化学的发展,对其替...
雌二醇-[13C3]同位素内标(CAS号:1261254-48-1)通常如何合成?
雌二醇-[13C3]同位素内标通常通过在雌二醇分子中引入[13C3]同位素来合成。常见的方法是通过化学标记反应,如与[13C3]标记的甲基溴化物进行亲核取代反应...
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺(CAS号:2611225-93-3)的物理化学性质是什么?
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺为固体化合物,具有良好的结晶形态,分子量为340.34 g/mol。该化合物在水中的溶解度较低,但在有...
如何处理含有十五碳烯酸甲酯(顺-10)(C15:1)标准品(CAS号:90176-52-6)的废料?
含有十五碳烯酸甲酯(顺-10)(C15:1)标准品的废料应首先进行适当收集和储存,避免与其他化学品混合。然后,可采用焚烧或交由专业废物处理公司进行处理。处理过程...
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.












![tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure tert-Butyl 6-chloro-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate structure](https://cnstatic.chemtradehub.com/structs/101/1011482-37-3-88a5.webp)

