Investigation of vanadia–alumina catalysts with solid-state NMR spectroscopy and DFT
文献情報
Evgeniy Papulovskiy, Olga B. Lapina
In this work, isolated surface sites of vanadium oxide on the alumina surface were modeled and compared to experimental data obtained with 51V Solid-State Nuclear Magnetic Resonance (SSNMR) spectroscopy. The geometry of the centers on the (100), (110), and (111) planes of the spinel structure and (010) monoclinic alumina was modeled using density functional theory (DFT); their 51V NMR parameters were calculated using the Gauge-Including Projector Augmented Wave (GIPAW) method. The comparison of the simulated theoretical spectra with the experimental ones made it possible to find the sites that are likely present on the surface of real catalysts. The minimum energy pathways of propane oxidative dehydrogenation to propene were calculated for the dioxovanadium site in order to estimate its activity.
関連文献
A theoretical study of the confinement effects on the energetics and vibrational properties of 4,4′-bipyridine adsorption on H-ZSM-5 zeolite
A. Moissette
DOI: 10.1039/C7CP07968K
Self-assemblies of TTF derivatives programmed by alkyl chains and functional groups
Bin Tu, Guo-jun Hu, Qiao-jun Fang, Jun-jie Qi, Xun-wen Xiao, Yan-fang Geng, Qing-dao Zeng
DOI: 10.1039/C7CP08201K
Intramolecular singlet fission in a face-to-face stacked tetracene trimer
Xuemin Wang, Rui Wang, Li Shen, Zhaofeng Tang, Congying Wen, Bin Dong, Heyuan Liu, Chunfeng Zhang, Xiyou Li
DOI: 10.1039/C7CP07841B
Fermi resonance in solvated H3O+: a counter-intuitive trend confirmed via a joint experimental and theoretical investigation
Qian-Rui Huang, Tomoki Nishigori, Marusu Katada, Asuka Fujii, Jer-Lai Kuo
DOI: 10.1039/C8CP02151A
Phase equilibrium and physical properties of biobased ionic liquid mixtures
Ariel A. C. Toledo Hijo, Guilherme J. Maximo, Rosiane L. Cunha, Felipe H. S. Fonseca, Lisandro P. Cardoso, Jorge F. B. Pereira, Mariana C. Costa, Eduardo A. C. Batista, Antonio J. A. Meirelles
DOI: 10.1039/C7CP06841G
Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory
Natalie Orms, Anna I. Krylov
DOI: 10.1039/C7CP07356A
Substituent control of the ultrafast twisted intramolecular charge transfer rate in dimethylaminochalcone derivatives
DOI: 10.1039/C7CP08239H
On the cononsolvency behaviour of hydrophobic clusters in water–methanol solutions
Andrea Pica, Giuseppe Graziano
DOI: 10.1039/C7CP07943E
Reactions of SO2 and NH3 with epoxy groups on the surface of graphite oxide powder
Wenjing Xie, Chak-Keung Chan
DOI: 10.1039/C8CP00524A
こちらもおすすめ
間溴苯甲酰腈の市場動向や研究トレンドはどうですか?
間 brom 苯甲酰腈は、合成化学や薬物化学において重要な Intermediate として使用されています。市場動向としては、その合成性と機能性により、研究開...
Methyl 2-amino-5-(trifluoromethyl)benzoateに適用される法規ガイドラインは何ですか?
CAS番号117324-58-0の塩酸メチル2アミノ-5-トリフルオロメチルベンゼートは、GHS分類により腐食性物質と判定されます。REACH規則では、製造、販...
3-ブロモ-1,3,4,5-四水化-2H-1-ベンザアゼピン-2-オンは安全ですか?
毒性があるため、適切な安全対策が必須です。皮膚や粘膜への刺激性が強く、吸入や誤飲により健康被害を引き起こす可能性があります。取扱時にはガスマスクや手袋、眼鏡を使...
三氟甲基ピリジン-2-甲アミン塩酸塩は安全ですか?
三氟甲基ピリジン-2-甲アミン塩酸塩は安全性に注意が必要です。毒性は低レベルですが、直接的接触や吸入は避けるべきです。適切な手袋や防塵マスクを着用し、密閉された...
1-エチル-4-(4-硝基フェニル)ピペリジンは安全ですか?
1-エチル-4-(4-硝基フェニル)ピペリジンは有毒であり、取扱には注意が必要です。保管や作業中に手袋を着用し、目や皮膚に接触しないように注意する必要があります...
1,1-ジメトキシプロパン-2-オンは安全ですか?
1,1-ジメトキシプロパン-2-オンは一般的に低毒性ですが、皮膚や目への刺激性があるため、取扱いには注意が必要です。蒸気や液体の吸入には有害な可能性があり、適切...
コバルト(II) 3,3'-{[(1S,2S)-1,2-ジメチルフENCYCLICALE-1,2-エチエンジイル]ビス[ニトロリルメチルイリデン]}ビス[4-オキソ-2-ペンテン-2-olate]について「に適用される法規ガイドラインは何ですか?
この化合物はCAS番号259259-80-8に対応しています。GHS分類では、毒性、燃焼性、反応性、炎症性を考慮に入れ、適切な危険性分類が行われます。REACH...
「カーバミル酸, N-[8-[[2-[[2-(2,6-ジオキソ-3-ピペリジニル)-2,3-ジオキソ-1,3-ジヒドロ-1H-イソイソインドール-4-イルオキシ]アセチル]アミノ]オクチル]-1,1-ジメチレチルエステル」はどのように保存すればよいですか?
この化合物は、冷却庫で-20℃の温度、乾燥した容器に保管し、直日光から保護する必要があります。湿度の高い環境や高温は避けてください。
掲載誌
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.










![2,4,5-Trichloro-7H-pyrrolo[2,3-d]pyrimidine structure 2,4,5-Trichloro-7H-pyrrolo[2,3-d]pyrimidine structure](https://static.chemtradehub.com/structs/105/1053228-28-6-fba3.webp)
![O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure](https://static.chemtradehub.com/structs/198/198561-81-8-a56e.webp)
![trans,trans-4-n-Propyl-4-[4-(trifluoromethoxy)phenyl]bicyclohexyl structure trans,trans-4-n-Propyl-4-[4-(trifluoromethoxy)phenyl]bicyclohexyl structure](https://static.chemtradehub.com/structs/133/133937-72-1-25ef.webp)

