CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space

Villaseca, Sebastián Alarcón; Ormeci, Alim; Levchenko, Sergey V.; Schlögl, Robert; Grin, Yuri; Armbrüster, Marc

doi:10.1002/cphc.201601162

Cited by 16 publications

(15 citation statements)

References 30 publications

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“…Chemical bonding was analyzed in real space based on the combined topological analysis of electron density (ED) and electron localizability indicator (ELI) [31][32][33]. The ED and ELI were calculated by an own separate code using the output of the FHI-aims method [34]. Topological analysis of the ED and the ELI using the quantum theory of atoms in molecules (QTAIM) [35] was realized by the program DGrid [36].…”

Section: Methodsmentioning

confidence: 99%

High-Pressure Modification of BiI3

Schwarz¹,

Wosylus²,

Schmidt³

et al. 2019

Inorganics

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Structural and optical properties as well as chemical bonding of BiI 3 at elevated pressures are investigated by means of refinements of X-ray powder diffraction data, measurements of the optical absorption, and calculations of the band structure involving bonding analysis in real space. The data evidence the onset of a phase transition from trigonal (hR24) BiI3 into PuBr 3 -type (oS16) BiI 3 around 4.6 GPa. This high-pressure modification remains stable up to 40 GPa, the highest pressure of this study. The phase exhibits semiconducting properties with constantly decreasing band gap between 5 and 18 GPa. Above this pressure, the absorbance edge broadens significantly. Extrapolation of the determined band gap values implies a semiconductor to metal transition at approximately 35 GPa. The value is in accordance with subtle structural anomalies and the results of band structure calculations. Topological analysis of the computed electron density and the electron-localizability indicator reveal fingerprints for weak covalent Bi-I contributions in addition to dominating ionic interactions for both modifications.Inorganics 2019, 7, 143 2 of 12 and showed clear indications of non-hydrostatic pressure conditions. Thus, we reinvestigated the nature of the high-pressure polymorph of BiI 3 by performing high-resolution high-pressure investigations under hydrostatic pressure conditions using helium as the pressure transmitting medium. The pressure-induced changes of the electronic band gap are characterized by the measurements of the optical absorbance in the visible range. In addition, the changes of the electronic structure as well as those of the chemical bonding are studied by means of DFT full-potential electronic band structure calculations.

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Section: Methodsmentioning

confidence: 99%

High-Pressure Modification of BiI3

Schwarz¹,

Wosylus²,

Schmidt³

et al. 2019

Inorganics

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“…Driven by the availability of single crystals of many materials [60][61][62], further understanding is established in semi-hydrogenation reactions by surface science studies [63][64][65][66][67]. With the aid of atomically resolved scanning tunnelling microscopy, the surface structure can be revealed ( Figure 6) which then forms the basis for reliable quantum chemical calculations [68][69][70][71]. While covalent bonding in intermetallic compounds can stabilise bulk-terminated surface structures this is no necessity.…”

Section: Deep Understandingmentioning

confidence: 99%

Intermetallic compounds in catalysis – a versatile class of materials meets interesting challenges

Armbrüster

2020

Science and Technology of Advanced Materials

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The large and vivid field of intermetallic compounds in catalysis is reviewed to identify necessities, strategies and new developments making use of the advantageous catalytic properties of intermetallic compounds. Since recent reviews summarizing contributions in heterogeneous catalysis as well as electrocatalysis are available, this contribution is not aiming at a comprehensive literature review. To introduce the field, first the interesting nature of intermetallic compounds is elaboratedincluding possibilities as well as requirements to address catalytic questions. Subsequently, this review focuses on exciting developments and example success stories of intermetallic compounds in catalysis. Since many of these are based on recent advances in synthesis, a short overview of synthesis and characterisation is included. Thus, this contribution aims to be an introduction to the newcomer as well as being helpful to the experienced researcher by summarising the different approaches. Selected examples from literature are chosen to illustrate the versatility of intermetallic compounds in heterogeneous catalysis where the emphasis is on developments since the last comprehensive review in the field.

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“…The position-space chemical bonding analysis is based on the electron localizability approach with the electron localizability indicator (ELI) being computed in the ELI-D representation [47][48][49]. The electron density (ED) and ELI-D were calculated by the help of modules implemented in FPLO [50] and FHI-aims [51]. The program DGrid [52] was used for the topological analysis of the ED and ELI-D.…”

Section: Methodsmentioning

confidence: 99%

Ca–Ag compounds in ethylene epoxidation reaction

Antonyshyn

Sichevych

Ormeci

et al. 2019

Science and Technology of Advanced Materials

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The ethylene epoxidation is a challenging catalytic process, and development of active and selective catalyst requires profound understanding of its chemical behaviour under reaction conditions. The systematic study on intermetallic compounds in the Ca-Ag system under ethylene epoxidation conditions clearly shows that the character of the oxidation processes on the surface originates from the atomic interactions in the pristine compound. The Ag-rich compounds Ca 2 Ag 7 and CaAg 2 undergo oxidation towards fcc Ag and a complex Ca-based support, whereas equiatomic CaAg and the Ca-rich compounds Ca 5 Ag 3 and Ca 3 Ag in bulk remain stable under harsh ethylene epoxidation conditions. For the latter presence of water vapour in the gas stream leads to noticeable corrosion. Combining the experimental results with the chemical bonding analysis and first-principles calculations, the relationships among the chemical nature of the compounds, their reactivity and catalytic performance towards epoxidation of ethylene are investigated.

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CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space

Cited by 16 publications

References 30 publications

High-Pressure Modification of BiI3

High-Pressure Modification of BiI3

Intermetallic compounds in catalysis – a versatile class of materials meets interesting challenges

Ca–Ag compounds in ethylene epoxidation reaction

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