An ab initio investigation of the adsorption properties of water on binary AlSi clusters
文献信息
Alexandre C. R. Gomes, Tiago M. de Souza, Juarez L. F. Da Silva, Breno R. L. Galvão
The potential of doped aluminium clusters as catalysts for the water splitting reaction has attracted considerable scientific effort, however, the water–cluster interactions, which are a key step in the overall mechanism, are not fully understood. Here, we report an ab initio investigation of water adsorption on AlSi clusters at the MP2 level to elucidate the bonding and structural properties employing unary and binary 8- and 13-atom clusters, namely, Si8, Al2Si6, Al4Si4, Al8, Si13, Al2Si11, Al12Si, and Al13, which were selected by their relevance and energetic stability. We found that H2O binds via the O atom near to the on-top sites of the Si or Al atoms; in particular, there is a strong preference for the Al sites on the binary AlSi clusters, which is supported by the strong adsorption energy. Furthermore, we found a large enhancement of the adsorption energy on the Al2Si6 and Al2Si11 clusters, which can be explained by the cationic character of the Al site, which increases the Coulomb contribution to the Al+–O− interaction.
期刊推荐

Herald of the Russian Academy of Sciences

Main Group Chemistry

Journal of Asian Natural Products Research

Heteroatom Chemistry

Journal of the Indian Institute of Science

NDT & E International

Polycyclic Aromatic Compounds

Chinese Journal of Chemistry

Bioorganic & Medicinal Chemistry Letters

Bioorganic & Medicinal Chemistry
相关文献
Microhydration of guanine⋯cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium
Martin Kabeláč
DOI: 10.1039/B819350A
Highly porous PProDOT-Et2 film as counter electrode for plastic dye-sensitized solar cells
Kun-Mu Lee, Chih-Yu Hsu, Po-Yen Chen, Masashi Ikegami, Tsutomu Miyasaka, Kuo-Chuan Ho
DOI: 10.1039/B823011K
Structural diversity of dimers of the Alzheimer amyloid-β(25–35) peptide and polymorphism of the resulting fibrils
Guanghong Wei, Andrew I. Jewett, Joan-Emma Shea
DOI: 10.1039/C000755M
Oriented growth of the functionalized metal–organic framework CAU-1 on –OH- and –COOH-terminated self-assembled monolayers
Florian Hinterholzinger, Camilla Scherb, Tim Ahnfeldt, Norbert Stock, Thomas Bein
DOI: 10.1039/B924657F
Proton transfer in adsorbed water dimers
Xiao Liang Hu, Jiří Klimeš, Angelos Michaelides
DOI: 10.1039/B924422K
Surface-enhanced IR–visible sum frequency generation vibrational spectroscopy
Qifeng Li, Chiung Wen Kuo, Zheng Yang, Peilin Chen, Keng C. Chou
DOI: 10.1039/B821045D
Influence of OHgroups on charge transport across organic–organic interfaces: a systematic approach employing an “ideal” device
Zhi-Hong Wang, Daniel Käfer, Asif Bashir, Jan Götzen, Alexander Birkner, Gregor Witte, Christof Wöll
DOI: 10.1039/B924230A
Nanoporous Ni–Ce0.8Gd0.2O1.9−x thin film cermet SOFC anodes prepared by pulsed laser deposition
Anna Infortuna, Ashley S. Harvey, Ulrich P. Muecke, Ludwig J. Gauckler
DOI: 10.1039/B821473E
您可能还喜欢
如何处理含有顺-二(2,2'-联吡啶)二氯化钌(II)二水合物(CAS号:67776-38-9)的废料?
处理含有该化合物的废料时,应先收集并分类,然后根据其危险特性选择合适的处理方法。推荐采用焚烧或由专业机构进行安全处理,以确保符合环保法规的要求。处理过程中应佩戴...
4-amino-2-bromo-3-iodopyridine(CAS号:1300750-77-9)的市场或研究趋势如何?
4-氨基-2-溴-3-碘吡啶主要应用于药物合成和研究领域,尤其是在抗病毒和抗癌药物的研发中。随着新型药物的需求增加,该化合物的研究趋势较好。市场方面,由于其特殊...
4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)的市场或研究趋势如何?
当前,4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)在医药和化工领域有一定的应用。随着药物研发的进展,该化合物在新型药物设计中的应用可能增加...
庚a氟-1-(1-碘-1,2,2,2-四氟乙氧基)丙烷(CAS号:107432-46-2)的市场或研究趋势如何?
该化合物目前主要用于特定的工业应用,如氟聚合物的合成。市场趋势显示,由于其独特的结构和性能,未来可能在新型氟材料和特种化学品领域有更多的应用。研究趋势方面,主要...
在合成中是否有Propargyl-PEG13-bromide(CAS号:2055105-25-2)的替代品?
可以考虑使用1,3-丁二烯-1-炔-3-基-聚乙二醇-13-溴化物作为Propargyl-PEG13-bromide的替代品,因为两者在结构上相似,均可用于合成...
2-氨基-6-甲氧基嘌呤(CAS号:20535-83-5)安全吗?
2-氨基-6-甲氧基嘌呤在正常使用条件下相对安全,但在操作时仍需注意防护措施,如佩戴手套和护目镜,避免吸入或接触皮肤和眼睛。
2-甲基-3-溴苯乙酸乙酯(CAS号:1261862-72-9)适用哪些法规指南?
该化合物根据其化学性质和潜在危害,可能适用于GHS(全球化学品统一分类和标签制度)的分类标准。具体分类需依据其毒性和燃烧危险性进行评估。此外,欧洲化学品管理局(...
4,4-二甲基吡咯烷-3-羧酸盐酸盐(CAS号:1351343-41-3)应用于哪些行业?
4,4-二甲基吡咯烷-3-羧酸盐酸盐在医药、聚合物和传感器领域有应用。在医药领域,它可以作为某些药物的中间体;在聚合物领域,它可用作某些聚合物的稳定剂;在传感器...
处理5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside(CAS号:149998-39-0)时应注意哪些实验室安全事项?
处理该化合物时应注意使用个人防护装备(如手套、护目镜和实验服),在通风橱中操作。避免直接接触皮肤和吸入,泄漏时应立即清理并使用适当的吸收材料。参考安全数据表(S...
7-甲基-1,2,3,4-四氢-吖啶-9-甲酸(CAS号:345621-27-4)的市场或研究趋势如何?
该化合物在医药研究中具有潜在应用价值,特别是在抗癌药物研发方面。随着研究的深入,对其合成方法的优化和生物活性的进一步探索将成为研究热点。
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.




