Electronic structure, optical properties and Compton profiles of RuO2: Performance of PBEsol exchange–correlation approximation

Sharma, Kuldeep; Sahariya, Jagrati; Ahuja, B.L.

doi:10.1016/j.jallcom.2015.05.117

Cited by 6 publications

(3 citation statements)

References 42 publications

(58 reference statements)

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“…The nonmetallic-solids-focused XC functional PBE-sol was taken as the most appropriate to model the nonoxide ceramics, as it is well-known that metal-focused XC functionals (PW91, PBE, RPBE, etc.) fail to capture the more localized bonding within semiconductors. − Specifically, PBE-sol has been shown to capture the band gap of a large suite of semiconductors within 1–2% of experimentally measured values. ,, To ascertain the degree of variation in the results as a function of XC functional, the deoxygenation reaction mechanism determined using PBE-sol was investigated over TiP using PW91 and PBE as well (see Figure S1 in the Supporting Information). The oxides TiO 2 and NiO are known to exhibit highly correlated electronic structures; − therefore, the DFT+U method of Dudarev et al was employed to impose on-site Coulomb and exchange interactions (Hubbard U correction).…”

Section: Methodsmentioning

confidence: 99%

Trends in the Surface and Catalytic Chemistry of Transition-Metal Ceramics in the Deoxygenation of a Woody Biomass Pyrolysis Model Compound

Laursen

2017

ACS Catal.

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The general surface chemical reactivity, surface reaction site nature, and van der Waals dispersion interaction capability of 10 transition metal ceramics were investigated in the catalytic reaction of guaiacol deoxygenationa model compound for aromatics in woody biomass pyrolysis oil. A computational surface science approach has been applied to investigate Ti and Ni oxide, carbide, nitride, sulfide, and phosphide to ascertain the effect of element selection on surface and catalytic chemistry. The results indicated that systematic trends in surface chemistry are present in the transition-metal ceramics and that transition-metal phosphides present special balanced reactivity toward O, C, and H that results in their appreciable catalytic activity in deoxygenation reactions. The remaining ceramics were found to exhibit either too low or too high of reactivity toward oxygen, carbon, or hydrogen, which resulted in insurmountable thermodynamic and kinetic barriers for C–O bond cleavage or hydrogenation and the presence of surface poisons that could not be effectively removed. The surface chemical properties that allow for improved production of olefins and aromatic molecules in deoxygenation reactions over ceramic catalysts have been isolated as an electronic effect that limits carbon–surface bond formation, reduces CC activation, and dramatically inhibits van der Waals dispersion interactions. These three effects greatly limit the unselective activation of unsaturated products circumventing overhydrogenation and hydrogen waste. Moderate systematic trends were discovered with respect to the bonding within the solid and the nature of the surface reactivity and chemical composition of the active surface reaction sites. Metal-rich Ni ceramics exhibited selectively hybridized bulk electronic structures that lead to Ni-like surface reactivity. More extensively hybridized electronic structure of the Ti ceramics led to an electronic effect that favored the enhanced reactivity of the p-block elements. Over a large number of ceramics, the p-block element played a critical, if not dominant, role in the surface chemistry.

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Section: Methodsmentioning

confidence: 99%

Trends in the Surface and Catalytic Chemistry of Transition-Metal Ceramics in the Deoxygenation of a Woody Biomass Pyrolysis Model Compound

Laursen

2017

ACS Catal.

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“…In addition to LCAO calculations, we have carried out FP-LAPW calculations using PBEsol exchange correlation functional to produce the electronic energy bands, DOS and FS topologies of LaNi 5 and LaNi 4.5 Co 0.5 . The choice of PBEsol was due to non-availability of RSH functionals like HISS, HSE06 in WIEN2k code [46] and a reasonable performance of PBEsol in case of metallic compounds [47]. In this code the unit cell is split into two regions: Muffin-tin (MT) spheres centred at atomic sites and interstitial region.…”

Section: Fp-lapw Calculationsmentioning

confidence: 99%

Electronic response of hydrogen storage intermetallics LaNi₅ and LaNi_4.5Co_0.5: inelastic scattering experiment and ab initio calculations

et al. 2020

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Electron momentum densities of intermetallic compounds LaNi5 and LaNi4.5Co0.5 using inelastic scattering of 662 keV γ-rays are presented. To check the usefulness of different exchange and correlation potentials for such type of hydrogen storage compounds, the resulting experimental Compton profiles (CPs) have been compared with the Compton lines deduced using linear combination of atomic orbitals (LCAO) scheme. It is seen that the LCAO with HISS scheme (middle range separated hybrid approach) leads to a better agreement with the experimental CPs than other considered schemes based on LDA, GGA, SOGGA, B3LYP and short range separated hybrid HSE06. In addition, energy bands and density of states of these systems derived using LCAO and the full potential linearized augmented plane wave methods are discussed. Anisotropies in momentum densities with respect to [001] direction namely (J001−J110 and J001–J100) show almost similar trend for both the intermetallics. It is noticed that the energy states corresponding to d states of Ni (2c), Ni (3 g) and Co atoms dominate near Fermi level (EF). The Fermi surface (FS) topology and real space CPs of LaNi5 and LaNi4.5Co0.5 show non-spherical character of FS and failure of free electron theory for such intermetallics.

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“…Subtraction of two directional CPs, measured at two specific crystallographic directions, removes all isotropic components from the CPs (i.e. core electrons and background contributions) and forms the so-called difference profiles (anisotropies), which reveal the anisotropy of the electron momentum density distribution associated with the crystal symmetry and the shape of the Fermi surface (fermiology) of the studied material (Sakurai et al, 1995;Hä mä lä inen et al, 1996;Dugdale et al, 2000;Reniewicz et al, 2001;Mizusaki et al, 2003;Bellin et al, 2004;Dugdale et al, 2006;Brancewicz et al, 2007;Huotari et al, 2007;Choudhary et al, 2011;Brancewicz et al, 2013;Sharma et al, 2015).…”

Section: Introductionmentioning

confidence: 99%

Electron momentum density of hexagonal Zn studied by high-resolution Compton scattering

Brancewicz¹,

Andrejczuk²,

Zukowski³

et al. 2021

J Synchrotron Radiat

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High-resolution (0.12 a.u.) electron momentum density projections (Compton profiles) of a hexagonal Zn single crystal have been measured along five high-symmetry directions in reciprocal space. The experiment was performed with the use of 115.6 keV synchrotron radiation on the BL08W station at SPring-8. The quality of the measured Compton profiles is significantly better than that of previous medium- and high-resolution data. The experimental data were compared with the corresponding theoretical Korringa–Kohn–Rostoker (KKR) and density functional theory (DFT) calculations. Some minor and major differences between the two theoretical band-structure calculations have been observed. However, the good quality experimental results indicate their better agreement with DFT.

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Electronic structure, optical properties and Compton profiles of RuO2: Performance of PBEsol exchange–correlation approximation

Cited by 6 publications

References 42 publications

Trends in the Surface and Catalytic Chemistry of Transition-Metal Ceramics in the Deoxygenation of a Woody Biomass Pyrolysis Model Compound

Trends in the Surface and Catalytic Chemistry of Transition-Metal Ceramics in the Deoxygenation of a Woody Biomass Pyrolysis Model Compound

Electronic response of hydrogen storage intermetallics LaNi₅ and LaNi_4.5Co_0.5: inelastic scattering experiment and ab initio calculations

Electron momentum density of hexagonal Zn studied by high-resolution Compton scattering

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Electronic structure, optical properties and Compton profiles of RuO2: Performance of PBEsol exchange–correlation approximation

Cited by 6 publications

References 42 publications

Trends in the Surface and Catalytic Chemistry of Transition-Metal Ceramics in the Deoxygenation of a Woody Biomass Pyrolysis Model Compound

Trends in the Surface and Catalytic Chemistry of Transition-Metal Ceramics in the Deoxygenation of a Woody Biomass Pyrolysis Model Compound

Electronic response of hydrogen storage intermetallics LaNi5 and LaNi4.5Co0.5: inelastic scattering experiment and ab initio calculations

Electron momentum density of hexagonal Zn studied by high-resolution Compton scattering

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Electronic response of hydrogen storage intermetallics LaNi₅ and LaNi_4.5Co_0.5: inelastic scattering experiment and ab initio calculations