Towards bridging the structure gap in heterogeneous catalysis: the impact of defects in dissociative chemisorption of methane on Ir surfaces
文献情報
Yaolong Zhang, Hua Guo, Bin Jiang
A quantitative understanding of the role played by defect sites in heterogeneous catalysis is of great importance in designing new and more effective catalysts. In this work, we report a detailed dynamic study of a key step in methane steam reforming under experimentally relevant conditions on a new high-dimensional potential energy surface determined from first principles data with the aid of machine learning, with which the interactions of CH4 with both the flat Ir(111) and stepped Ir(332) surfaces are described. In particular, we argue based on our simulations that the experimentally observed “negatively activated” dissociative chemisorption of methane on Ir surfaces could be due to a combined effect of defects and high substrate temperature, which lowers the reaction barrier relative to that on terraces. Furthermore, a model based on dynamic information of trapping and reaction channels is proposed, which allows a quantitative prediction of the initial sticking probability for different defect densities, thus helping to close the so-called structure gap in heterogeneous catalysis.
関連文献
Formation energy and photoelectrochemical properties of BiVO4 after doping at Bi3+ or V5+ sites with higher valence metal ions
Wenjun Luo, Jiajia Wang, Xin Zhao, Zongyan Zhao, Zhigang Zou
DOI: 10.1039/C2CP43408C
Evidence for the carbon–nitrogen complex in ZnO nanostructures with very high nitrogen doping
Luwei Sun, Haiping He, Liang Hu, Zhizhen Ye
DOI: 10.1039/C2CP43657D
Liquid flow-induced energy harvesting in carbon nanotubes: a molecular dynamics study
Baoxing Xu
DOI: 10.1039/C2CP42204B
Highly efficient hybrid thin-film solar cells using a solution-processed hole-blocking layer
Dong-Ho Kim, Se-Hun Kwon, Yun Chang Park, Hyung Hwan Jung, Hyung Woo Lee, Jung-Dae Kwon, Sung-Gyu Park, Kee-Seok Nam, Yongsoo Jeong, Seung Yoon Ryu, Jae-Wook Kang, Chang Su Kim
DOI: 10.1039/C2CP44468B
Local surface structure effect on reactivity of molecules confined between metallic surfaces
Julibeth M. Martínez de la Hoz, Perla B. Balbuena
DOI: 10.1039/C2CP43517A
Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)
Walid M. I. Hassan, Yehea Ismail, Nageh K. Allam
DOI: 10.1039/C2CP43492J
Increasing organic solar cell efficiency with polymer interlayers
Felix Deschler, Daniel Riedel, Bernhard Ecker
DOI: 10.1039/C2CP43876C
Deeply-cooled water under strong confinement: neutron scattering investigations and the liquid–liquid critical point hypothesis
Christopher E. Bertrand, Yang Zhang, Sow-Hsin Chen
DOI: 10.1039/C2CP43235H
Prospects for hydrogen storage in graphene
Valentina Tozzini, Vittorio Pellegrini
DOI: 10.1039/C2CP42538F
こちらもおすすめ
3-(2-オキサプロピル)ベンzoic酸はどのように合成されますか?
3-(2-オキサプロピル)ベンzoic酸は、ベンzoic酸とプロパノ酸をヒドロキシム化合物として反応させて生成します。具体的には、ベンzoic酸とプロパノ酸を反...
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸の主な用途は何ですか?
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸は、主に医薬品の合成材料や研究用物質として使用されます。さらに、一部の薬理学的研究にも応用されています。
Biotin-PEG3-oxyamine HCl塩について、適切な化合物名称に適用される法規ガイドラインは何ですか?
Biotin-PEG3-oxyamine HCl塩は、GHS( Globally Harmonized System of Classification and...
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンはどのように合成されますか?
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンは、4-イソチオシアノフェノールと2-メトキシアリニルアミンのアミニド反応を用いて合成されます。この...
金粉蕨亭2'-O-葡萄糖甙の主な用途は何ですか?
金粉蕨亭2'-O-葡萄糖甙は主に薬理研究や医薬品製造に使用され、抗炎症作用や抗がん作用などがあります。また、その構造や性質から、合成化学や化学生理学の研究にも用...
2-(2-ニトロフェニル)酢酸ヒドライドの物理化学的性質は何ですか?
2-(2-ニトロフェニル)酢酸ヒドライドのCAS番号は114953-81-0です。この化合物は白色結晶性粉末で、分子量は244.12です。水溶性は限られており、...
5-(ヒドロキシメチル)-2-チオキソ-2,3-ジヒドロピリミジン-4(1H)-オンを取り扱う際の実験室安全事項は何ですか?
この化合物は高活性のため、取り扱いには注意が必要です。PPE(個人保護具)としてゴーグル、ガントリー、および防滴シールドを着用することが推奨されます。ドラフトチ...
11-脱氢血栓烷 b2の市場動向や研究トレンドはどうですか?
11-脱氢血栓烷 b2は、血栓溶解・抗凝固作用に関する研究で注目を集めています。特に心血管疾患の治療法開発において、市場の需要が高まっています。研究トレンドとし...
3,3-二甲基哌啶-4-酮はどのように保存すればよいですか?
3,3-二甲基哌啶-4-酮は避光、常温、乾燥した場所で保存してください。容器は密閉し、遠くから火源を離して保管することを確認してください。
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-Methyl-2-propanyl [(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-propanyl]carbamate structure 2-Methyl-2-propanyl [(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-propanyl]carbamate structure](https://static.chemtradehub.com/structs/833/83345-46-4-eec2.webp)

![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://static.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)
![2-[({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)methyl]isonicotinic acid structure 2-[({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)methyl]isonicotinic acid structure](https://static.chemtradehub.com/structs/473/473924-63-9-973b.webp)
