Electric field induced hydrogenation of silicene
文献信息
Weichang Wu, Zhimin Ao, Tao Wang, Changming Li, Sean Li
An alternative approach for hydrogenation of silicene is proposed through applying an external electric field in order to reduce the reaction energy barrier based on density functional theory calculations. It is found that a positive perpendicular electric field F can act as a catalyst to reduce the energy barrier of H2 dissociative adsorption on silicene, which facilitates the hydrogenation of silicene. In addition, it is found that the barrier decreases as F increases, and when F is above 0.05 a.u. (1 a.u. = 5.14 × 1011 V m−1), the barrier is quite low and hydrogenation of silicene can take place efficiently at room temperature. The catalytic effect of the electric field on hydrogenation of silicene is induced by the redistribution of atomic charge under the electric field, which would change the chemical activity of silicene significantly.
期刊推荐

Main Group Chemistry

Bioorganic & Medicinal Chemistry Letters

Atomization and Sprays

Journal of Chemical Sciences

Journal of Asian Natural Products Research

Critical Reviews in Solid State and Materials Sciences

Heteroatom Chemistry

Chinese Journal of Chemistry

Topics in Catalysis

Biocatalysis and Biotransformation
相关文献
Chemodivergent reaction of azomethine imines and 2H-azirines for the synthesis of nitrogen-containing scaffolds
Yufeng Wu, Bing Tian, Chao Hu, Kohei Sekine, Matthias Rudolph, Frank Rominger
DOI: 10.1039/C9OB00740G
Mechanistic investigation of superelectrophilic activation of 1,1′-bi-2-naphthols in the presence of aluminum halides
Zhongwei Zhu, Alexander M. Genaev
DOI: 10.1039/C9OB00640K
N-Hydroxyphthalimide/benzoquinone-catalyzed chlorination of hydrocarbon C–H bond using N-chlorosuccinimide
Zi-Hao Li, Biao-Lin Jiang, Jian-Wei Li
DOI: 10.1039/C9OB00216B
The Lossen rearrangement from free hydroxamic acids
Mikaël Thomas, Jérôme Alsarraf, Nahla Araji, Isabelle Tranoy-Opalinski, Brigitte Renoux, Sébastien Papot
DOI: 10.1039/C9OB00789J
Organoboron synthesis via ring opening coupling reactions
Riccardo Gava, Elena Fernández
DOI: 10.1039/C9OB00989B
Divergent synthesis of 5′,7′-difluorinated dihydroxanthene-hemicyanine fused near-infrared fluorophores
Shasha Zheng, Gu Lingyue, Michelle Jui Hsien Ong, Denis Jacquemin, Jean-Alexandre Richard, Rajavel Srinivasan
DOI: 10.1039/C9OB00568D
Elevated reaction order of 1,3,5-tri-tert-butylbenzene bromination as evidence of a clustered polybromide transition state: a combined kinetic and computational study
Alexander M. Genaev, Vyacheslav G. Shubin, Henry S. Rzepa
DOI: 10.1039/C9OB00607A
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.

amine structure [(2-chlorophenyl)methyl](ethyl)amine structure](https://cnstatic.chemtradehub.com/structs/629/62924-61-2-0728.webp)
![5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]chromen-4-one structure 5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]chromen-4-one structure](https://cnstatic.chemtradehub.com/structs/191/1914963-20-4-2b05.webp)

![(3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]dihydro-2(3H)-furanone structure (3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]dihydro-2(3H)-furanone structure](https://cnstatic.chemtradehub.com/structs/102/102271-49-8-cba7.webp)