3d-Orbital Occupancy Regulated Ir-Co Atomic Pair Toward Superior Bifunctional Oxygen Electrocatalysis

ACS Catalysis ◽  
2021 ◽  
pp. 8837-8846
Author(s):  
Meiling Xiao ◽  
Jianbing Zhu ◽  
Shuang Li ◽  
Gaoran Li ◽  
Wenwen Liu ◽  
...  
Keyword(s):  
Atomic Pair ◽  
Orbital Occupancy

scholarly journals Atomic pair distribution function analysis of materials containing crystalline and amorphous phases

2005 ◽  
Vol 220 (12/2005) ◽  
Author(s):  
Thomas Proffen ◽  
Katharine L. Page ◽  
Sylvia E. McLain ◽  
Bjørn Clausen ◽  
Timothy W. Darling ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Amorphous Phases ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair

Total scattering experiments on glass and crystalline materials at the ESRF on the ID11 Beamline

2014 ◽  
Vol 30 (S1) ◽  
pp. S2-S8 ◽  
Author(s):  
Andrea Bernasconi ◽  
Jonathan Wright ◽  
Nicholas Harker
Keyword(s):  
High Energy ◽  
Real Space ◽  
European Synchrotron Radiation Facility ◽  
Small Sample ◽  
Distribution Functions ◽  
Total Scattering ◽  
Crystalline Materials ◽  
Space Resolution ◽  
Atomic Pair ◽  
Counting Statistics

ID11 is a multi-purpose high-energy beamline at the European Synchrotron Radiation Facility (ESRF). Owing to the high-energy X-ray source (up to 140 keV) and flexible, high-precision sample mounting which allows small sample–detector distances to be achieved, experiments such as total scattering in transmission geometry are possible. This permits the exploration of a wide Q range and so provides high real-space resolution. A range of samples (glasses and crystalline powders) have been measured at 78 keV, first putting the detector as close as possible to the sample (~10 cm), and then moving it vertically and laterally with respect to the beam in order to have circular and quarter circle sections of diffraction rings, with consequent QMAX at the edge of the detector of about 16 and 28 Å−1, respectively. Data were integrated using FIT2D, and then normalized and corrected with PDFgetX3. Results have been compared to see the effects of Q-range and counting statistics on the atomic pair distribution functions of the different samples. A Q of at least 20 Å−1 was essential to have sufficient real-space resolution for both type of samples while statistics appeared more important for glass samples rather than for crystalline samples.

Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction

1998 ◽  
Vol 54 (6) ◽  
pp. 750-765 ◽  
Author(s):  
S. Teslic ◽  
T. Egami
Keyword(s):  
Atomic Structure ◽  
Intermediate Phase ◽  
Function Analysis ◽  
Lead Zirconate ◽  
Neutron Powder Diffraction Data ◽  
Antiferroelectric Phase ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Increasing Temperature ◽  
Pulsed Neutron

The atomic structure of lead zirconate, PbZrO3 (PZ), was studied using Rietveld refinement and atomic pair distribution function analysis of pulsed neutron powder diffraction data for the antiferroelectric, intermediate and paraelectric phases. The symmetry of PZ at T = 20 K in the antiferroelectric phase was determined to be Pbam. The structure was characterized by distortions of the ZrO6 octahedra which are smaller than in previous studies. Locally correlated displacements of Pb in the c direction develop with increasing temperature. The average magnitude was 0.06 Å at room temperature, 0.14 Å at T = 473 K and 0.20 Å in the intermediate phase at T = 508 K. The intermediate phase was characterized by in-plane antiferroelectric Pb displacements which produce 1\over 2{110} superlattice diffraction peaks. Above 473 K the local structure of PZ remains largely unchanged, in spite of the transitions in the long-range order from the antiferroelectric to the intermediate and to the paraelectric phases.

scholarly journals Reducing orbital occupancy in VO2 suppresses Mott physics while Peierls distortions persist

2017 ◽  
Vol 96 (8) ◽  
Author(s):  
Nicholas F. Quackenbush ◽  
Hanjong Paik ◽  
Megan E. Holtz ◽  
Matthew J. Wahila ◽  
Jarrett A. Moyer ◽  
...  
Keyword(s):  
Orbital Occupancy

scholarly journals Nyquist-Shannon sampling theorem applied to refinements of the atomic pair distribution function

2011 ◽  
Vol 84 (13) ◽  
Author(s):  
Christopher L. Farrow ◽  
Margaret Shaw ◽  
Hyunjeong Kim ◽  
Pavol Juhás ◽  
Simon J. L. Billinge
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Sampling Theorem ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Shannon Sampling Theorem

scholarly journals Structure determination of molecular nanocomposites by combining pair distribution function analysis and solid-state NMR

RSC Advances ◽  
2015 ◽  
Vol 5 (12) ◽  
pp. 8895-8902 ◽  
Author(s):  
E.-E. Bendeif ◽  
A. Gansmuller ◽  
K.-Y. Hsieh ◽  
S. Pillet ◽  
Th. Woike ◽  
...  
Keyword(s):  
Distribution Function ◽  
Solid State ◽  
Solid State Nmr ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Structural Characterisation ◽  
Atomic Pair Distribution Function ◽  
X Ray Scattering ◽  
Atomic Pair

Total X-ray scattering coupled to atomic pair distribution function analysis (PDF) and solid state NMR allowed the identification and structural characterisation of isolated molecules and nanocrystals of sodium nitroprusside confined in mesoporous silica.

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