Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

Honkala, Karoliina

doi:10.1016/j.surfrep.2014.09.002

Cited by 46 publications

(43 citation statements)

References 168 publications

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“…Metal oxides are of technological importance due to their applications in fields such as heterogeneous catalysis and microelectronics [1][2][3][4][5], where surface stability is a desirable material characteristic [5,6]. For alkaline metal oxides that form in a rocksalt (NaCl) crystal structure, the (100) surface is particularly well studied owing to its stability and ease of experimental preparation [5,7,8].…”

Section: Introductionmentioning

confidence: 99%

“…The superscript notations (1) and (2) denote the surface and first subsurface layer respectively. A positive value of d rum indicates that the anions protrude from the surface, farther than the cations; and a negative sign implies the inverse.…”

Section: Introductionmentioning

confidence: 99%

“…The exchange-correlation functional is given in parentheses for theoretical results. (1), whilst ΔZ (12) is the inter-layer distance between the average position of layers (1) and (2) , [(Z a (1) + Z c…”

Section: Introductionmentioning

confidence: 99%

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Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

et al. 2015

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a b s t r a c tWe perform a systematic investigation of (100) surfaces for rocksalt-structured group 2 metal oxides, namely MgO, CaO, SrO and BaO, using GGA and Hybrid-DFT exchange-correlation functionals. We examine the structural, energetic and electronic properties of the surfaces, with a specific focus on the surface ionisation potential and band bending; the latter of which we quantify by examining the density of states as a function of depth from the system surface. We report structural and energetic results in-line with previous experimental work when we use the Hybrid-DFT method, and for the electronic structure we find inequivalent band bending for the valence and conduction bands, which results in reduced ionisation potentials and the closure of the band gap at the surface when compared to bulk systems. We also report downward bending of the conduction band for MgO that brings it below the vacuum potential, unlike previous theoretical investigations, and thus indicates an origin of the positive electron affinity found in the experiment.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

et al. 2015

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“…Metal supported thin oxide films are grown by vaporizing a cation metal in an oxygen background on a substrate metal, and this facilitates the controlling of the film thickness in atomic precision [4]. Typically, the metal grown oxide films have properties distinct from their bulk oxide counterparts, and the characteristics can be tailored by varying the support metal or the film thickness [5][6][7]. The great advance of the thin film arrangement is that originally insulating materials, such as MgO, can be locally probed using STM techniques [8].…”

Section: Introductionmentioning

confidence: 99%

Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations

2015

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“…44810.16757 В последнее время большое внимание уделяется исследованию адсорбции атомов и молекул на металлических кластерах, нанесенных на поверхность оксидов [1,2]. При этом практически неизученными остаются системы, состоящие из частиц металла на поверхности оксида особой атомной структуры, например MgO(111).…”

Section: поступило в редакцию 27 февраля 2017 гunclassified

Взаимодействие молекул СО, NO и Н-=SUB=-2-=/SUB=- на поверхности металлооксидной системы Ni/MgO(111)

Григоркина¹,

Рамонова²,

Кибизов³

et al. 2017

Письма В Журнал Технической Физики

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Адсорбция и взаимодействие молекул оксида углерода (СО), оксида азота (NO) и водорода (Н 2 ) на поверхности системы, образованной при формирова-нии наноразмерных кластеров никеля на поверхности пленки оксида магния с ориентацией поверхности, MgO(111), исследована в условиях сверхвысо-кого вакуума методами инфракрасной, термодесорбционной и рентгеновской фотоэлектронной спектроскопии. Показано, что при малых поверхностных концентрациях молекулы СО и NO при температуре подложки 85 K адсор-бируются преимущественно на поверхности частиц Ni, в то время как при больших покрытиях происходит вытеснение молекул СО на границу раздела Ni/MgO(111). Адсорбция водорода приводит к вытеснению на межфазную границу раздела и молекул NO. Особое состояние молекул на границе раздела металла и полярной поверхности оксида обусловливает наблюдаемые процессы превращения СО в СО 2 за счет восстановления NO до N 2 .

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Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

Cited by 46 publications

References 168 publications

Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations

Взаимодействие молекул СО, NO и Н-=SUB=-2-=/SUB=- на поверхности металлооксидной системы Ni/MgO(111)

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