Adsorption of NO, NO2 and H2O in divalent cation faujasite type zeolites: a density functional theory screening approach
文献情報
Etienne Paul Hessou, Hubert Monnier, Marie-Antoinette Dziurla, Abdellatif Hasnaoui, Guillaume Maurin
Emissions of diesel exhaust gas in confined work environments are a major health and safety concern, because of exposition to nitrogen oxides (NOx). Removal of these pollutants from exhaust gas calls for engineering of an optimum sorbent for the selective trapping of NO and NO2 in the presence of water. To this end, periodic density functional theory calculations along with a recent dispersion correction scheme, namely the Tkatchenko–Scheffler scheme coupled with iterative Hirshfeld partitioning TS/HI, were performed to investigate the interactions between NO, NO2, H2O and a series of divalent cation (Be2+, Mg2+, Ca2+, Sr2+, Ba2+, Fe2+, Cu2+, Zn2+, Pd2+, and Pt2+) faujasites. This enabled the identification of the optimum zeolites to selectively capture NOx in the presence of H2O, with respect to two important criteria, such as thermodynamic affinity and regeneration. Our results revealed that Pt2+ and Pd2+ containing faujasites are the best candidates for effective capture of both NO and NO2 molecules, which paves the way towards the use of these sorbents to address this challenging application.
おすすめジャーナル

Herald of the Russian Academy of Sciences

Bioorganic & Medicinal Chemistry

Colloid Journal

Critical Reviews in Solid State and Materials Sciences

Bioorganic & Medicinal Chemistry Letters

Journal of Chemical Sciences

Journal of Asian Natural Products Research

Polycyclic Aromatic Compounds

Heteroatom Chemistry

Main Group Chemistry
関連文献
Enantioselective desymmetrisation of citric acid catalysed by the substrate-tolerant petrobactin biosynthetic enzyme AsbA
Daniel Oves-Costales, Lijiang Song, Gregory L. Challis
DOI: 10.1039/B823147H
α-Zirconium phosphonates: versatile supports for N-heterocyclic carbenes
Simona Chessa, Nigel J. Clayden, Manfred Bochmann, Joseph A. Wright
DOI: 10.1039/B821301A
Enantioselective self-assembly of chiralcalix[4]arene acid with amines
Yan-Song Zheng, Shu-Yun Ran, Yu-Jian Hu, Xian-Xian Liu
DOI: 10.1039/B817974C
Chiral detection at a liquid–liquid interface
Ritu Kataky, Paula Lopes
DOI: 10.1039/B822685G
Directed covalent assembly of rigid organic nanodisks using self-assembled temporary scaffolds‡
Samuel Tekobo, Eugene Pinkhassik
DOI: 10.1039/B817598E
Evidence of strong hydrogen bonding by 8-aminoguanine
Aaron E. Engelhart, Thomas Hellman Morton, Nicholas V. Hud
DOI: 10.1039/B818409G
Novel defluorinative alkylation of trifluoroacetaldehyde N,O-acetal derivatives and its application to multi-component reaction
Hikaru Yanai, Takeo Taguchi
DOI: 10.1039/B817599C
Electrogenerated chemiluminescence of a bis-cyclometalated alkynylgold(iii) complex with irreversible oxidation using tri-n-propylamine as co-reactant
Zuofeng Chen, Keith Man-Chung Wong, Vonika Ka-Man Au, Yanbing Zu, Vivian Wing-Wah Yam
DOI: 10.1039/B820400D
Chemoenzymatic syntheses of carbasugar analogues of nucleoside diphosphate sugars: UDP-carba-Gal, UDP-carba-GlcNAc, UDP-carba-Glc, and GDP-carba-Man‡
Kyung-Chang Seo, Young-Geol Kwon, Dae-Hee Kim, In-Sook Jang, Jin-Won Cho, Sung-Kee Chung
DOI: 10.1039/B821058F
Direct enantioselectivealdol reactions catalyzed by a proline–thiourea host–guest complex
Ömer Reis, Serkan Eymur, Barbaros Reis, Ayhan S. Demir
DOI: 10.1039/B817474A
こちらもおすすめ
H-Leu-Ser-Lys-Leu-OH trifluoroacetate saltに適用される法規ガイドラインは何ですか?
CAS番号162559-45-7のH-Leu-Ser-Lys-Leu-OH trifluoroacetate saltは、GHS( Chemicals Clas...
Trimethyltin Chlorideの物理化学的性質は何ですか?
CAS番号1066-45-1のトリメチルチリドは、白色結晶性粉末で、分子量は297.77です。この化合物は水にわずかに溶けますが、酢酸、エタノール、ジエチルエー...
ニコール酸化物水和物の主な用途は何ですか?
ニコール酸化物水和物は、主に金属分離、研磨剤、酸化剤、染料製造の原料として利用されます。また、電気化学製品、触媒、分析化学の分野でも広く使用されています。
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際の実験室安全事項は何ですか?
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際は、PPE(防護服、ゴーグル、マスク、手袋)を使用する必要があります。ドラフトチャンバ...
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは安全ですか?
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは一般的に安全とは言えません。取扱いには注意が必要で、直接的な皮膚接触や吸入は避けてください。
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯はどの業界で使用されていますか?
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯は医薬業界、ポリマー業界、センサー業界、半導体業界で使用されています。特に、光触媒や蛍光材料として利用されています...
2,3,5,6-四氯-4-ピリジンスチオールを取り扱う際の実験室安全事項は何ですか?
2,3,5,6-四氯-4-ピリジンスチオールは非常に毒性があり、皮膚や粘膜に刺激を与える可能性があります。取り扱う際には、ゴーグル、ゴム手袋、防塵マスクを着用し...
TG 4-155はどのように合成されますか?
TG 4-155は、2-(2-メチル-1H-インドン-1-イル)エチルアミドと3,4,5-トリメトキシフェノールを反応させ、選択性的に合成できます。一般的には、...
エチルヒドロキシキニリン-6-カルボキシ酸は適用される法規ガイドラインは何ですか?
エチルヒドロキシキニリン-6-カルボキシ酸のCAS番号1261631-01-9は、GHS分類の第2クラスの腐食物質(皮膚に強い腐食性)に分類されます。また、EU...
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.

![3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide structure 3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide structure](https://static.chemtradehub.com/structs/559/5595-78-8-0a32.webp)
![4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure 4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure](https://static.chemtradehub.com/structs/558/5581-42-0-7dcb.webp)
![3-[7-Amino-3-(3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenol structure 3-[7-Amino-3-(3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenol structure](https://static.chemtradehub.com/structs/861/861249-77-6-025b.webp)
![methyl 6-amino-1H-pyrrolo[2,3-b]pyridine-4-carboxylate structure methyl 6-amino-1H-pyrrolo[2,3-b]pyridine-4-carboxylate structure](https://static.chemtradehub.com/structs/119/1190315-60-6-9d9a.webp)