Different effects of water molecules on CO oxidation with different reaction mechanisms
文献情報
Shan Ping Liu, Ming Zhao, Guo En Sun, Wang Gao, Qing Jiang
The effects of water molecules (promotion/prohibition) on CO oxidation remain debated. Herein, using density functional theory calculations, we demonstrate that water molecules can facilitate the CO + O/O2 oxidation process, but prohibit the CO + OH oxidation process, which is consistent with the experimental finding that water molecules have two distinct effects on CO oxidation. For the CO + O/O2 oxidation mechanisms, we find that the reactants were pushed towards each other due to the steric effect of the water molecules, which decreases the reaction barriers and promotes the CO + O/O2 oxidation process. For the CO + OH oxidation mechanisms, water molecules increase the stability of the COOH* intermeditae by H-bonds and van der Waals forces, which increase the barriers of the COOH* transformation process and the COOH*-tra dissociation process, and prohibit the CO + OH oxidation process. These results clarify the different effects of water molecules on CO oxidation and shed light on catalyst usage in the CO oxidation industry.
関連文献
Anomalous patterns of Saffman–Taylor fingering instability during a metastable phase separation
Ryuta X. Suzuki, Hikari Tada, Sae Hirano, Takahiko Ban, Manoranjan Mishra, Risa Takeda, Yuichiro Nagatsu
DOI: 10.1039/D0CP05810F
Ordered mesoporous metal oxides for electrochemical applications: correlation between structure, electrical properties and device performance
Erdogan Celik, Yanjiao Ma, Torsten Brezesinski
DOI: 10.1039/D1CP00834J
Encapsulating aluminum nanoparticles into carbon nanotubes for combustion: a molecular dynamics study
Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju
DOI: 10.1039/D1CP01135A
Aqueous TMAO solution under high hydrostatic pressure
Inga Kolling, Christoph Hölzl, Sho Imoto, Serena R. Alfarano, Hendrik Vondracek, Lukas Knake, Fabio Novelli, Claudius Hoberg, Jean-Blaise Brubach, Pascale Roy, Harald Forbert, Gerhard Schwaab, Dominik Marx, Martina Havenith
DOI: 10.1039/D1CP00703C
High-temperature molecular screening of hybrid polyOAPS-imide networks based on octa(aminophenyl)silsesquioxane for increased thermomechanical resistance
Sylvie Neyertz, Saman Salimi, Farzaneh Radmanesh, Nieck E. Benes, David Brown
DOI: 10.1039/D1CP01052B
Effect of grain boundaries in La0.84Sr0.16CoO3−δ on oxygen diffusivity and surface exchange kinetics
Natalia Porotnikova, Andrei Farlenkov, Sergey Naumov, Maxim Vlasov, Anna Khodimchuk, Andrey Fetisov, Maxim Ananyev
DOI: 10.1039/D1CP01099A
Direct dynamics in a proton transfer reaction of isomer product competition. Insight into the suppressed formation of the isoformyl cation
Yujie Wang, Siwei Zhao, Xu Liu, Wenqing Zhen, Gang Fu, Li Yang, Shaozeng Sun, Jiaxu Zhang
DOI: 10.1039/D0CP06516A
Expanding carbon capture capacity: uncovering additional CO2 adsorption sites in imine-linked porous organic cages
Zezhong John Li, Simcha Srebnik
DOI: 10.1039/D0CP06708C
Design of an efficient photocatalyst: a type II heterojunction for enhanced hydrogen production driven by visible light
Jin Feng, Mengdi Cui, Huining Liu, Fengjie Zhou, Siwei Bi, Dapeng Zhang
DOI: 10.1039/D1CP00347J
Interaction topologies of the S⋯O chalcogen bond: the conformational equilibrium of the cyclohexanol⋯SO2 cluster
Rizalina T. Saragi, Marcos Juanes, Gang Feng, Alberto Lesarri
DOI: 10.1039/D1CP00997D
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、手袋を着用することが推奨されます。ドラフトチャンバーを使...
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-Methylbenzo[h]quinoline structure 2-Methylbenzo[h]quinoline structure](https://static.chemtradehub.com/structs/605/605-88-9-ac43.webp)


