Effects of CO2 adsorption on proton migration on a hydrated ZrO2 surface: an ab initio molecular dynamics study
文献信息
Ryuhei Sato, Yasushi Shibuta, Fuyuki Shimojo, Shu Yamaguchi
Hydration reactions on a carbonate-terminated cubic ZrO2(110) surface were analyzed using ab initio molecular dynamics (AIMD) simulations. After hydration reactions, carbonates were still present on the surface at 500 K. However, these carbonates are very weak conjugate bases and only act as steric hindrance in proton hopping processes between acidic chemisorbed H2O molecules (Zr–OH2) and monodentate hydroxyl groups (Zr–OH−). Similar to a carbonate-free hydrated surface, Zr–OH2, Zr–OH−, and polydentate hydroxyl groups (OH+) were observed, while the ratio of acidic Zr–OH2 was significantly larger than that on the carbonate-free hydrated surface. A thermodynamic discussion and bond property analysis reveal that CO2 adsorption significantly decreases the basicity of surface oxide ions (O), whereas the acidity of Zr–OH2 is not affected. As a result, protons released from OH+ react with Zr–OH− to form Zr–OH2, leading to a deficiency of proton acceptor sites, which decreases the proton conductivity by the hopping mechanism.
相关文献
Influence of the interface in quantum corrections on the low-temperature resistance of La2/3Sr1/3MnO3 trilayer masking thin films
Yuan Jin, Xiao-Peng Cui, Wei-Hua Han, Shi-Xun Cao, Yu-Ze Gao, Jin-Cang Zhang
DOI: 10.1039/C5CP00842E
In silico prediction of MOFs with high deliverable capacity or internal surface area
Yi Bao, Richard L. Martin, Maciej Haranczyk
DOI: 10.1039/C5CP00002E
A microfluidic platform for quantitative measurements of effective protein charges and single ion binding in solution
Therese W. Herling, Paolo Arosio, Thomas Müller, Sara Linse, Tuomas P. J. Knowles
DOI: 10.1039/C5CP00746A
Multiwalled carbon nanotube coated polyester fabric as textile based flexible counter electrode for dye sensitized solar cell
Alvira Ayoub Arbab, Kyung Chul Sun, Iftikhar Ali Sahito, Muhammad Bilal Qadir, Sung Hoon Jeong
DOI: 10.1039/C5CP00818B
ZnO@Ag2S core–shell nanowire arrays for environmentally friendly solid-state quantum dot-sensitized solar cells with panchromatic light capture and enhanced electron collection
Xiaoliang Zhang, Jianhua Liu, Jindan Zhang, Erik M. J. Johansson
DOI: 10.1039/C4CP06068G
In situ synthesis of Ni(OH)2 nanobelt modified electroactive poly(vinylidene fluoride) thin films: remarkable improvement in dielectric properties
Arpan Kool, Biswajoy Bagchi, Nur Amin Hoque, Sukhen Das, Papiya Nandy
DOI: 10.1039/C5CP01207D
Concentration effects on spontaneous and amplified emission in benzo[c]fluorenes
Karolis Kazlauskas, Gediminas Kreiza, Edvinas Radiunas, Povilas Adomėnas, Ona Adomėnienė, Karolis Karpavičius, Jonas Bucevičius, Vygintas Jankauskas, Saulius Juršėnas
DOI: 10.1039/C5CP01325A
A molecular dynamics study of guest–host hydrogen bonding in alcohol clathrate hydrates
Masaki Hiratsuka, Ryo Ohmura, Amadeu K. Sum, Saman Alavi, Kenji Yasuoka
DOI: 10.1039/C4CP05732E
Photocarrier recombination dynamics in ternary chalcogenide CuInS2 quantum dots
Michio Ikezawa, Xiuying Wang, Pengtao Jing, Haibo Li, Yasuaki Masumoto
DOI: 10.1039/C5CP00034C
Experimental determination of the rate of V–V collisional relaxation in 14N2 in its ground (X1Σg+) electronic state between 77 and 300 K
R. Z. Martínez, D. Bermejo
DOI: 10.1039/C5CP01264C
您可能还喜欢
4-[[6-(3-苯基苯基)-7H-嘌呤-2-基]氨基]苯磺酰胺(CAS号:2079895-42-2)适用哪些法规指南?
该化合物需遵循REACH法规以确保其安全使用和管理。同时,根据其潜在的生物降解性和毒性,也需要符合GHS分类中的相应要求。此外,若用于医药或食品相关领域,则还需...
反式-度骨化醇(CAS号:74007-20-8)的物理化学性质是什么?
反式-度骨化醇是一种脂溶性维生素D3的衍生物,呈无色或白色结晶性粉末,不溶于水,溶于乙醇、丙酮、氯仿等有机溶剂。其分子式为C28H44O,分子量为404.65。...
莲花掌苷(CAS号:59282-56-3)的市场或研究趋势如何?
莲花掌苷作为一种天然产物,近年来在抗炎、抗癌等生物活性研究方面显示出一定的潜力,因此市场需求逐渐增长。市场动态方面,随着天然产物开发的深入,预计该化合物的研究会...
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯(CAS号:1150271-64-9)应用于哪些行业?
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯在医药领域有着广泛的应用,它可以用作药物合成中的中间体。此外,它还可以用于有机合成,特别是在构建复杂杂环化合...
什么是methyl 2-(4-bromophenyl)-3-methylbutanoate(CAS号:1061284-70-5)?
methyl 2-(4-溴苯基)-3-甲基丁酸甲酯是一种化学物质,分子式为C12H13BrO2。它是一种有机化合物,具有一定的挥发性和易燃性。
CJC1-295(CAS号:863288-34-0)的物理化学性质是什么?
CJC1-295是一种具有复杂肽链结构的化合物,其分子量约为1875 Da。该化合物在水中具有一定的溶解性,但在有机溶剂中的溶解性不佳。它是一种反应活性化合物,...
三正丁基锍碘(CAS号:18146-62-8)的市场或研究趋势如何?
三正丁基锍碘作为一种重要的有机硫化合物,主要用于有机合成中作为亲电试剂。近年来,由于其在合成中的广泛应用,市场对其需求持续增长。此外,随着绿色化学的发展,对其替...
雌二醇-[13C3]同位素内标(CAS号:1261254-48-1)通常如何合成?
雌二醇-[13C3]同位素内标通常通过在雌二醇分子中引入[13C3]同位素来合成。常见的方法是通过化学标记反应,如与[13C3]标记的甲基溴化物进行亲核取代反应...
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺(CAS号:2611225-93-3)的物理化学性质是什么?
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺为固体化合物,具有良好的结晶形态,分子量为340.34 g/mol。该化合物在水中的溶解度较低,但在有...
如何处理含有十五碳烯酸甲酯(顺-10)(C15:1)标准品(CAS号:90176-52-6)的废料?
含有十五碳烯酸甲酯(顺-10)(C15:1)标准品的废料应首先进行适当收集和储存,避免与其他化学品混合。然后,可采用焚烧或交由专业废物处理公司进行处理。处理过程...
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.













![4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione structure 4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione structure](https://cnstatic.chemtradehub.com/structs/209/2093416-31-8-3162.webp)
