DFT study on the adsorption and dissociation of H2 on Pdn (n=4, 6, 13, 19, 55) clusters

Liu, Xuejing; Tian, Dongxu; Meng, Changgong

doi:10.1016/j.molstruc.2014.09.078

Cited by 34 publications

(19 citation statements)

References 41 publications

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“…Recently, Ignatov et al 56 reported the adsorption behavior of H 2 on a Pt 24 subnanoparticle, where the dissociation of H 2 and migration of H atom were also found kinetically favorable with moderate activation barriers (less than 0.2 eV). In fact, for Ni 8 and Pd 12 clusters (Fig.5), the dissociation process is essentially barrierless, similar to the situation of H2 dissociation on Pt clusters 57 . The calculated H 2 adsorption energy on a Ni 6 cluster is 1.31 eV, slightly higher than the value on Pd6 (1.16 eV) but considerably lower than on Pt6 (1.61 eV).…”

Section: H 2 Adsorption and Dissociation On Tmcsmentioning

confidence: 54%

Nickel Family Metal Clusters for Catalytic Hydrogenation Processes

Han¹,

Cheng²

2017

Acta Physico-Chimica Sinica

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Nanoparticles of precious metals play an important role in many heterogeneous catalytic reactions due to their excellent catalytic performance. As an idealized model, gas phase metal clusters have been extensively utilized to understand catalytic mechanisms at a molecular level. Here we provide an overview of our recent studies on H2 dissociative chemisorption on nickel family clusters. The structure evolution and the stability of the metal clusters were first compared. H2 dissociation on the clusters was then carefully addressed to understand the capability of metal clusters to break the H-H bond. Two key parameters, the dissociative chemisorption energy (ΔECE) and the H sequential desorption energy (ΔEDE),

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Section: H 2 Adsorption and Dissociation On Tmcsmentioning

confidence: 54%

Nickel Family Metal Clusters for Catalytic Hydrogenation Processes

Han¹,

Cheng²

2017

Acta Physico-Chimica Sinica

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“…An example of the convergence of more localised properties is the size-dependent progression of the adsorption energy. Calculations of the adsorption behaviour of simple adsorbates, but also of more complex molecules, have captured the nonscalable regime of the smallest metallic cluster models and convergence of adsorption energies for particles composed of approximately 50-60 atoms [273,[354][355][356][357][358][359][360][361]. Size dependence of oxygen adsorption on small Co clusters with hexagonal symmetry and large crystalline hcp NP models, as well as on the extended slab models for the hcp (0001) and 1011 surfaces that appear in the hcp mNP morphologies, is depicted in Figure 12 (right) [362].…”

Section: Nanoparticle Modelmentioning

confidence: 99%

A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

Farkaš

Leeuw

2021

Materials

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The focus of this review is on the physical and magnetic properties that are related to the efficiency of monometallic magnetic nanoparticles used in biomedical applications, such as magnetic resonance imaging (MRI) or magnetic nanoparticle hyperthermia, and how to model these by theoretical methods, where the discussion is based on the example of cobalt nanoparticles. Different simulation systems (cluster, extended slab, and nanoparticle models) are critically appraised for their efficacy in the determination of reactivity, magnetic behaviour, and ligand-induced modifications of relevant properties. Simulations of the effects of nanoscale alloying with other metallic phases are also briefly reviewed.

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“…Катализатор синтезировали методом пропитки СПС марки MN270 (Purolite Inc., Великобритания) по влагоемкости водным раствором гидроксотрихлорида рутения (Ru(OH)Cl 3 ) в комплексном растворителе: тетрагидрофуран + метанол + вода в соотношении 4:1:1 при комнатной температуре [8,9]. Катализатор высушивается при температуре 70 °С и обрабатывается смесью едкого натра и пероксида водорода при 80 °С.…”

Section: приготовление катализатораunclassified

“…человек. Инвалидами после инсульта становятся около 70 -80% выживших [9]. Ранее внедрение МР было ограничено необходимостью проводить обследования в экранированных помещениях.…”

Section: список литературыunclassified

“…Сверхкритические жидкости могут служить донорами атомов водорода, исключая, таким образом, необходимость использования молекулярного водорода. В литературе высокую эффективность в деоксигенировании триглицеридов и жирных кислот показали следующие сверхкритические жидкости: диоксид углерода [9], вода [8], пропан [9] и н-гексан [9].…”

Section: Introductionunclassified

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Marking System of Construction Resources as Element of Digital Intelligence

Ginzburg¹,

Kuzina²,

Ryzhkova³

2018

STVB

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Журнал зарегистрирован в Управлении Федеральной службы по надзору в сфере связи, информационных технологий и массовых коммуникаций ПИ № ФС77-41672 от 13 августа 2010г. Журнал размещен в открытом бесплатном доступе на сайте www.ntvp.ru, и в Научной электронной библиотеке (участвует в программе по формированию РИНЦ). Журнал включен ВАК РФ в перечень научных журналов, в которых должны быть опубликованы основные научные результаты диссертаций на соискание ученых степеней доктора и кандидата наук. Подписной индекс в объединенном каталоге «Пресса России» № 12025.

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DFT study on the adsorption and dissociation of H2 on Pdn (n=4, 6, 13, 19, 55) clusters

Cited by 34 publications

References 41 publications

Nickel Family Metal Clusters for Catalytic Hydrogenation Processes

Nickel Family Metal Clusters for Catalytic Hydrogenation Processes

A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

Marking System of Construction Resources as Element of Digital Intelligence

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