Библиотека института физики им. Л.В. Киренского СО РАН

Главная

Базы данных

Труды сотрудников ИФ СО РАН - результаты поиска

Вид поиска

Каталог книг и брошюр библиотеки ИФ СО РАН

Каталог журналов библиотеки ИФ СО РАН

Труды сотрудников ИФ СО РАН

Область поиска

в найденном

Найдено в других БД:

Каталог книг и брошюр библиотеки ИФ СО РАН (1)

Формат представления найденных документов:
полный	информационный	краткий

Отсортировать найденные документы по:
автору	заглавию	году издания	типу документа

Поисковый запрос: (<.>K=oxygen<.>)

Общее количество найденных документов : 60
Показаны документы с 1 по 10

1-10 11-20 21-30 31-40 41-50 51-60

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Dudnikov V. A., Orlov Yu. S., Bushinsky M. V., Solovyov L. A., Vereshchagin S. N., Gavrilkin, S. Yu, Tsvetkov, A. Yu, Gorev M. V., Novikov S. V., Mantytskaya O. S., Ovchinnikov S. G.
Заглавие : Structural, magnetic, electronic, and dilatation properties of the ordered solid solutions Ln0.2Sr0.8CoO3-δ (Ln = Sm, Gd, Dy) with the same oxygen nonstoichiometry index δ
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-03-00017]; RFBRRussian Foundation for Basic Research (RFBR) [18-52-00017, F18R-119]; BRFFR [18-52-00017, F18R-119]; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory [18-42-243004, SB RAS V.45.3.3]
Место публикации : J. Alloy. Compd. - 2020. - Vol. 830. - Ст.154629. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2020.154629. - ISSN 1873-4669(eISSN)
Примечания : Cited References: 44. - The work was financially supported by Russian Foundation for Basic Research (grant No. 19-03-00017); RFBR and BRFFR as a part of scientific project No. 18-52-00017 and project F18R-119; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project: "New thermoelectric materials based on multi-scale spatially inhomogeneous substituted rare-earth cobalt oxides and the Ruddlesden-Popper phases " project No. 18-42-243004, Project of Basic Research SB RAS V.45.3.3.
Предметные рубрики: LN(1-X)SR(X)COO(3-DELTA) LN
COBALTATE PEROVSKITES
Аннотация: Single-phase samples of the layered perovskite-like cobalt oxides Ln0.2Sr0.8CoO3-δ (Ln = Sm, Gd, Dy) with the same oxygen nonstoichiometry index δ = 0.37 ± 0.01 were synthesized. All samples are characterized by a tetragonal unit cell with the space group I4/mmm. The structural, magnetic, electric transport and dilatation properties of the obtained samples are investigated. The studied samples are characterized by two anomalies in magnetic properties, a high-temperature maximum near Тm = 350 К with magnetic field hysteresis below Tm, and a diffuse peak in the intermediate temperature range, which shifts with ionic radius decrease of the rare-earth element to higher temperatures. The high-temperature maxima of the magnetic susceptibility correlate with anomalies in thermal expansion, heat capacity and the features in the temperature dependences of the electrical resistivity, pointing to a strong relationship between the structural, magnetic and electronic degrees of freedom. The given comparative analysis of the experimental data of various substituting rare-earth elements with the same oxygen nonstoichiometry has been carried out for the first time.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Knyazev Yu. V., Shishkina N. N., Bayukov O. A., Kirik N. P., Solovyov L. A., Zhizhaev A. M., Rabchevsky E. V., Anshits A. G.
Заглавие : Cation Distribution in the Composite Materials of the CaFe2O4-α-Fe2O3 Series
Коллективы : Russian Foundation for Basic Research; Government of the Krasnoyarsk Krai; Krasnoyarsk Regional Science Foundation [18-42-243011]; UMNIK program
Место публикации : J. Struct. Chem. - 2019. - Vol. 60, Is. 5. - P.763-771. - ISSN 0022-4766, DOI 10.1134/S0022476619050081. - ISSN 1573-8779(eISSN)
Примечания : Cited References: 25. - The study was performed with the financial support of the Russian Foundation for Basic Research, the Government of the Krasnoyarsk Krai, the Krasnoyarsk Regional Science Foundation within the project No. 18-42-243011 "The effect of the composition and the defective structure of CaFe2O4 based "core-shell" composite materials on their electronic and catalytic properties" and the UMNIK program.
Предметные рубрики: PD/P-TYPE CAFE2O4
OXYGEN
CONDUCTIVITY
Аннотация: Structured composite materials CaFe2O4-α-Fe2O3 (α-Fe2O3 content is 2–82 wt.%) are obtained with the method of solid-phase synthesis at 1000 °C. The phase composition of the samples is studied using powder X-ray diffraction. It is shown that the content of CaFe2O4 and α-Fe2O3 phases changes linearly, depending on the composition of the starting material. The scanning electron microscopy data indicate the formation of a two-phase system α-Fe2O3-CaFe2O4. The Mössbauer spectroscopy data at room temperature testify the formation of cationic iron vacancies in the CaFe2O4 crystal structure in the absence of α-Fe2O3 structural defects. Cationic vacancies can be formed during the synthesis in the atmosphere of air.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Dudnikov V. A., Kazak N. V., Orlov Yu. S., Vereshchagin S. N., Gavrilkin, S. Yu., Tsvetkov, A. Yu., Gorev M. V., Veligzhanin A. A., Trigub A. L., Troyanchuk I. O., Ovchinnikov S. G.
Заглавие : Structural, Magnetic, and Thermodynamic Properties of Ordered and Disordered Cobaltite Gd0.1Sr0.9CoO3 – δ
Коллективы : Russian Foundation for Basic Research [17-02-00826, 16-02-00507, 18-52-00017 Bel_a]; Russian Federation [SP-1844.2016.1]; Ministry of Education and Science of the Russian Federation [RFMEFI61917X0007]
Место публикации : J. Exp. Theor. Phys. - 2019. - Vol. 128, Is. 4. - P.630-640. - ISSN 1063-7761, DOI 10.1134/S1063776119020171. - ISSN 1090-6509(eISSN)
Примечания : Cited References: 27. - This work was supported by the Russian Foundation for Basic Research (grant nos. 17-02-00826, 16-02-00507, and 18-52-00017 Bel_a) and by the Council on Grants of the President of the Russian Federation (SP-1844.2016.1). X-ray spectra were recorded using the equipment of a unique scientific facility Kurchatov Synchrotron Radiation Source financed by the Ministry of Education and Science of the Russian Federation (project ID RFMEFI61917X0007).
Предметные рубрики: PROFILE REFINEMENT
PHASE-TRANSITION
OXYGEN SORPTION
PEROVSKITE
Аннотация: The effect of cationic and anionic orderings on the crystal structure and magnetic properties of substituted rare-earth cobaltites Gd0.1Sr0.9CoO3 – δ was studied using X-ray diffraction, measurement of XANES spectra, and magnetic and thermodynamic characteristics. The effects of ordering cause a decrease in symmetry to tetragonal and a distortion of the coordination octahedra of CoO6. Anomalous magnetic and thermodynamic quantities are observed at 260 and 360 K, respectively, for disordered and ordered samples. The XANES spectra measured at the CoK edge did not reveal a noticeable shift in the absorption edge compared with the spectrum of original GdCoO3. This suggests that the charge compensation process is associated not only with a change in the electronic state of cobalt ions, but also with the emergence of holes in the 2p states of oxygen.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Denisenko, Yu. G., Sal'nikova E. I., Basova S. A., Molokeev M. S., Krylov A. S., Aleksandrovsky A. S., Oreshonkov A. S., Atuchin V. V., Volkova S. S., Khritokhin N. A., Andreev O. V.
Заглавие : Synthesis of samarium oxysulfate Sm2O2SO4 in the high-temperature oxidation reaction and its structural, thermal and luminescent properties
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [18-02-00754, 18-32-20011]; Russian Science FoundationRussian Science Foundation (RSF) [19-42-02003]
Место публикации : Molecules. - 2020. - Vol. 25, Is. 6. - Ст.1330. - ISSN 1420-3049(eISSN), DOI 10.3390/molecules25061330
Примечания : Cited References: 56. - This research was funded by the Russian Foundation for Basic Research (Grants 18-02-00754, 18-32-20011) and Russian Science Foundation (project 19-42-02003).
Предметные рубрики: RARE-EARTH SULFATES
SPECTROSCOPIC PROPERTIES
OXYGEN-STORAGE
LN
LA
Аннотация: The oxidation process of samariumoxysulfide was studied in the temperature range of 500–1000 °C. Our DTA investigation allowed for establishing the main thermodynamic (∆Hºexp = −654.6 kJ/mol) and kinetic characteristics of the process (Ea = 244 kJ/mol, A = 2 × 1010). The enthalpy value of samarium oxysulfate (ΔHºf (Sm2O2SO4(monocl)) = −2294.0 kJ/mol) formation was calculated. The calculated process enthalpy value coincides with the value determined in the experiment. It was established that samarium oxysulfate crystallizes in the monoclinic symmetry class and its crystal structure belongs to space group C2/c with unit cell parameters a = 13.7442 (2), b = 4.20178 (4) and c = 8.16711 (8)Å, β = 107.224 (1)°, V = 450.498 (9)Å3, Z = 4. The main elements of the crystalline structure are obtained and the cation coordination environment is analyzed in detail. Vibrational spectroscopy methods confirmed the structural model adequacy. The Sm2O2SO4 luminescence spectra exhibit three main bands easily assignable to the transitions from 4G5/2 state to 6H5/2, 6H7/2, and 6H9/2 multiplets.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shubin A. A., Kovalskii V. Y., Ruzankin S. P., Zilberberg I. L., Parmon V. N., Tomilin F. N., Avramov P. V.
Заглавие : The FeIV-O• oxyl unit as a key intermediate in water oxidation on the FeIII-hydroxide: DFT predictions
Место публикации : Int. J. Quantum Chem. - 2021. - Vol. 121, Is. 10. - Ст.e26610. - ISSN 00207608 (ISSN), DOI 10.1002/qua.26610
Примечания : Cited References: 21. - Aleksandr A. Shubin, Igor L. Zilberberg, and Valentin N. Parmon acknowledge the support of Russian Foundation for Basic Research under grant No. 15-29-01275. Viktor Yu. Kovalskii acknowledges the support of Russian Foundation for Basic Research under grant No. 18-33-00932. Calculations have been performed at the Siberian Supercomputer Centre SB RAS
Аннотация: The O-O coupling process in water oxidation on the gamma FeOOH hydroxide catalyst is simulated by means of density functional theory using model iron cubane cluster Fe4O4(OH)4. A key reactive intermediate is proposed to be the HO-FeIV-O• oxyl unit with terminal oxo radical. The “initial” vertex FeIII(OH) moiety forms this intermediate at the calculated overpotential of 0.93 V by adding one water molecule and withdrawing two proton–electron pairs. The O-O coupling goes via water nucleophilic attack on the oxyl oxygen to form the O-O bond with a remarkably low barrier of 11 kcal/mol. This process is far more effective than alternative scenario based on direct interaction of two ferryl FeIV-O sites (with estimated barrier of 36 kcal/mol) and is comparable with the coupling between terminal oxo center and three-coordinated lattice oxo center (12 kcal/mol barrier). The process of hydroxylation of terminal oxygen inhibits the O-O coupling. Nevertheless, being more effective for ferryl oxygen, the hydroxylation in fact enhances selectivity of the O-O coupling initiated by the oxyl oxygen.
Смотреть статью,
Scopus,
WOS
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vereshchagin S., Dudnikov V. A., Orlov Yu. S., Solovyov L.
Заглавие : Tetragonal to cubic transition of Sr0.8Dy0.2CoO3-δ and oxygen mobility: TG-DSC-XRD study
Место публикации : J. Alloys Compd. - 2021. - Vol. 860. - Ст.158257. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2020.158257
Примечания : Cited References: 35. - This work was conducted within the framework of the budget project (Project No. АААА-А17-117021310222-4) for Institute of Chemistry and Chemical Technology SB RAS using the equipment of Krasnoyarsk Regional Research Equipment Centre of SB RAS and in part was funded by Russian Foundation for Basic Research (projects 19-03-00017), RFBR and BRFBR (project 18-52-00017), Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science (project 18-42-243004)
Аннотация: Processes of ordering (d-o) and disordering (o-d) of Sr2+/Dy3+ cations in a single-phase Sr0.8Dy0.2CoO3-δ was investigated by TG-DSC and XRD as a function of heating/cooling rate (β = 2,10,20,50,99 K min−1 and ~50 K/s) in 20% O2-Ar flow. According to DSC data the interconversion of disordered cubic (c) and ordered tetragonal (t) structure appears at 1276–1328 K as a first-order phase transition; the temperature and enthalpy of o-d transformation have only slight dependence on β whereas the characteristics of reversed d-o process vary greatly with cooling rate. XRD powder patterns of all samples showed no indications of a simultaneous presence of c+t domains, pointing to a single phase composition (c or t). It was suggested that the observed behavior is a consequence of two simultaneous interconnected processes of A-sublattice melting and cation/ (anion vacancy) ordering. A rarely used novel TG-DSC method based on variable gas phase composition was utilized to study properties of mobile oxygen over Sr0.8Dy0.2CoO3-δ samples. It was shown that the appearance of tetragonal phase reduces both oxygen mobility and its bonding energy, the latter decreasing substantially only at high degree of Sr2+/Dy3+ ordering.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kremneva A. M., Fedorov A. V., Bulavchenko O. A., Knyazev Yu. V., Saraev A. A., Yakovlev V. A., Kaichev V. V.
Заглавие : Effect of calcination temperature on activity of Fe2O3-Al2O3 nanocomposite catalysts in CO oxidation
Коллективы : Russian Science FoundationRussian Science Foundation (RSF) [17-73-20157]; National center of investigation of catalysts" at Boreskov Institute of Catalysis
Место публикации : Catal. Lett. - 2020. - Vol. 150. - P.3377-3385. - ISSN 1011-372X, DOI 10.1007/s10562-020-03250-8. - ISSN 1572-879X(eISSN)
Примечания : Cited References: 31. - This work was supported by the Russian Science Foundation (Grant No. 17-73-20157). The experiments were performed using facilities of the shared research center "National center of investigation of catalysts" at Boreskov Institute of Catalysis. The authors thank A.Yu. Gladky for the TPR measurements and Z.S. Vinokurov for the XRD measurements.
Предметные рубрики: MOSSBAUER
SPECTROSCOPY
CHEMISTRY
IRON
XPS
ADSORPTION
OXYGEN
FE
Аннотация: Nanocomposite Fe–Al oxide catalysts were prepared by the melting of iron and aluminum nitrates with the subsequent calcination in air at different temperatures. It was found that the catalysts calcined at 450 °C are more active in the oxidation of CO than the catalysts calcined at 700 °C. X-ray diffraction and X-ray photoelectron spectroscopy showed that all the catalysts consist of hematite, α-Fe2O3 nanoparticles, and Al2O3 in an amorphous state. Iron oxide is the active component, which provides the oxidation of CO, while alumina is a texture promoter. The increase in the calcination temperature leads to a minor increase in the average size of hematite nanoparticles and an insignificant decrease in the specific surface area. Kinetic measurements showed that the oxidation of CO over the Fe–Al catalysts calcined at 450 and 700 °C proceeds with the activation energy of 61–69 and 91 kJ/mol, respectively. This means that the low-temperature and high-temperature catalysts contain different active species. Temperature-programmed reduction with CO indicated that the decrease in the calcination temperature improves the reducibility of the Fe-Al nanocomposites. According to 57Fe Mössbauer spectroscopy, the low-temperature catalysts contain hydrated iron oxides (acagenite and ferrihydrite) and a significant amount of highly defective hematite, which is absent in the high-temperature catalyst. These species can provide the enhanced activity of the low-temperature catalysts in the oxidation of CO.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovel E. S., Sachkova A. S., Vnukova N. G., Churilov G. N., Knyazeva E. M., Kudryasheva N. S.
Заглавие : Antioxidant Activity and Toxicity of Fullerenols via Bioluminescence Signaling: Role of Oxygen Substituents
Место публикации : Int. J. Mol. Sci. - 2019. - Vol. 20, Is. 9. - Ст.2324. - ISSN 14220067 (ISSN) , DOI 10.3390/ijms20092324
Примечания : Cited References: 74. - This work was supported by PRAN-32, Program: 'Nanostructures: physics, chemistry, biology, technological basis'; RFBR 18-29-19003; RFBR-Krasnoyarsk Regional Foundation 18-44-240004, Tomsk Polytechnic University CE Program.
Аннотация: Fullerenols are nanosized water-soluble polyhydroxylated derivatives of fullerenes, a specific allotropic form of carbon, bioactive compounds, and perspective basis for drug development. Our paper analyzes the antioxidant activity and toxicity of a series of fullerenols with different number of oxygen substituents. Two groups of fullerenols were under investigation: (1) C60Oy(OH)(x), C60,70Oy(OH)(x), where x+y = 24-28 and (2) C60,70Oy(OH)(x), Fe0,5C60Oy(OH)(x), Gd@C82Oy(OH)(x), where x+y = 40-42. Bioluminescent cellular and enzymatic assays (luminous marine bacteria and their enzymatic reactions, respectively) were applied to monitor toxicity in the model fullerenol solutions and bioluminescence was applied as a signaling physiological parameter. The inhibiting concentrations of the fullerenols were determined, revealing the fullerenols' toxic effects. Antioxidant fullerenol' ability was studied in solutions of model oxidizer, 1,4-benzoquinone, and detoxification coefficients of general and oxidative types (D-GT and D-OxT) were calculated. All fullerenols produced toxic effect at high concentrations (0.01 g L-1), while their antioxidant activity was demonstrated at low and ultralow concentrations (0.001 g L-1). Quantitative toxic and antioxidant characteristics of the fullerenols (effective concentrations, concentration ranges, D-GT, and D-OxT) were found to depend on the number of oxygen substituents. Lower toxicity and higher antioxidant activity were determined in solutions of fullerenols with fewer oxygen substituents (x+y ⋍ 24-28). The differences in fullerenol properties were attributed to their catalytic activity due to reversible electron acceptance, radical trapping, and balance of reactive oxygen species in aqueous solutions. The results provide pharmaceutical sciences with a basis for selection of carbon nanoparticles with appropriate toxic and antioxidant characteristics. Based on the results, we recommend, to reduce the toxicity of prospective endohedral gadolinium-fullerenol preparations Gd@C82Oy(OH)(x), decreasing the number of oxygen groups to x+y ⋍ 24-28. The potential of bioluminescence methods to compare toxic and antioxidant characteristics of carbon nanostructures were demonstrated.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sachkova A. S., Kovel E. S., Churilov G. N., Stom D. I., Kudryasheva N. S.
Заглавие : Biological activity of carbonic nano-structures—comparison via enzymatic bioassay
Место публикации : J. Soils Sed. - 2019. - Vol. 19, Is. 6. - P.2689–2696. - ISSN 14390108 (ISSN) , DOI 10.1007/s11368-018-2134-9
Примечания : Cited References: 38. - This work was supported by the state budget allocated to the fundamental research at the Russian Academy of Sciences, project 0356-2017-0017; PRAN-32, Program: “Nanostructures: physics, chemistry, biology, technological basis.” Study of ROS involvement to antioxidant activity of humic substances was supported by the Russian Science Foundation, grant 16-14-10115.
Аннотация: Purpose: The aim of the work is to compare the biological activity of carbonic nano-structures of natural and artificial origination, namely, humic substances (HS) and fullerenols. Materials and methods: The representative of the fullerenol group, С60Оy(OH)x where у + x = 20–22, was chosen. Enzyme-based luminescent bioassay was applied to evaluate toxicity and antioxidant properties of HS and fullerenol (F); chemiluminescent luminol method was used to study a content of reactive oxygen species (ROS) in the solutions. Toxicity of the bioactive compounds was evaluated using effective concentrations ЕС50; detoxification coefficients DOxT were applied to study and compare antioxidant activity of the compounds. Antioxidant activity and ranges of active concentrations of the bioactive compounds were determined in model solutions of organic and inorganic oxidizers—1,4-benzoquinone and potassium ferricianide. Results and discussion: Values of ЕС50 revealed higher toxicity of HS than F (0.005 and 0.108 g L−1, respectively); detoxifying concentrations of F were found to be lower. Antioxidant ability of HS was demonstrated to be time-dependent; the 50-min preliminary incubation in oxidizer solutions was suggested as optimal for the detoxification procedure. On the contrary, F’ antioxidant effect demonstrated independency on time. Antioxidant effect of HS did not depend on amphiphilic characteristics of the media (values of DOxT were 1.3 in the solutions of organic and inorganic oxidizers), while this of F was found to depend: it was maximal (DOxT = 2.0) in solutions of organic oxidizer, 1,4-benzoquinone. Conclusions: Both HS and F demonstrated toxicity and low-concentration antioxidant ability; however, quantitative characteristics of their effects were different. The differences were explained with HS polyfunctionality, higher ability to decrease ROS content, non-rigidity, and diffusion restrictions in their solutions. Antioxidant effect of the bioactive compounds was presumably attributed to catalytic redox activity of their π-fragments. The paper demonstrates a high potential of luminescent enzymatic bioassay to study biological activity of nano-structures of natural and artificial origination.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chepkasov I. V., Visotin M. A., Kovaleva E. A., Manakhov A. M., Baidyshev V. S., Popov Z. I.
Заглавие : Stability and electronic properties of PtPd nanoparticles via MD and DFT calculations
Коллективы : Russian Foundation for Basic Research (RFBR) [17-42-190308-r]; Foundation for Assistance to Small Innovative Enterprises (FASIE) [0033625, 0033639]; Ministry of Education and Science of the Russian Federation (the government contract to Siberian Federal University) [16.1455.2017/PCh]
Место публикации : J. Phys. Chem. C. - 2018. - Vol. 122, Is. 31. - P.18070-18076. - ISSN 1932-7447, DOI 10.1021/acs.jpcc.8b04177
Примечания : Cited References: 62. - The authors are grateful to Vladislav A. Kalyuzhny for the assistance with the computational resources. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and resources of the Center for the Information and Computing of Novosibirsk State University. The work was supported by the Russian Foundation for Basic Research (RFBR no. 17-42-190308-r) and Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0033625). E.A.K. would also like to thank the Ministry of Education and Science of the Russian Federation (the government contract to Siberian Federal University, grant no. 16.1455.2017/PCh) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0033639).
Предметные рубрики: OXYGEN REDUCTION REACTION
CORE-SHELL NANOPARTICLES
GAS-PHASE
Аннотация: The structural as well as electronic properties of PtPd nanoparticles (NPs) were investigated by using molecular dynamics simulations and density functional theory calculations. A wide range of NPs of different sizes (from 1.5 to 4 nm), structures (core–shell, alloy, Janus), and compositions were taken into consideration. It was shown that PtPd NPs of less than ∼2.0 nm are prone to structural transformations to icosahedral (Ih) shape, regardless of their initial structure and composition. On the other hand, for NPs of size ∼2.5 nm, the increase of temperature up to 700–900 K leads to structural changes only for compositions close to 40% Pt, which corresponds to energetic minimum for Pt@Pd NPs. The Ih form of Pd@Pt NPs with monolayer thickness of Pt on the surface appears to have the most negatively charged surface which makes this kind of NPs the best candidate for catalysis application.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие