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Related Concept Videos

Metallic Solids02:37

Metallic Solids

18.5K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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X-ray Crystallography02:18

X-ray Crystallography

24.0K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Related Experiment Video

Updated: Aug 3, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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Intermetallic alloy structure-activity descriptors derived from inelastic X-ray scattering.

Brandon C Bukowski1, Stephen C Purdy1, Evan C Wegener1

  • 1Charles D. Davidson School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, Indiana 47907, USA. mill1194@purdue.edu.

Physical Chemistry Chemical Physics : PCCP
|April 11, 2023
PubMed
Summary

A new descriptor using synchrotron spectroscopy and Density Functional Theory (DFT) predicts catalyst stability by analyzing electronic structure shifts in platinum alloys. This advances catalyst discovery by linking theory and experimental characterization.

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Area of Science:

  • Materials Science
  • Surface Chemistry
  • Computational Chemistry

Background:

  • Understanding the stability of adsorbed intermediates on metal alloy surfaces is crucial for designing efficient catalysts.
  • Traditional methods often lack a direct link between theoretical predictions and experimental characterization.

Purpose of the Study:

  • To develop a novel descriptor for predicting the stability of adsorbed chemical intermediates on metal alloy surfaces.
  • To establish a direct correlation between theoretical calculations and experimental spectroscopic data.

Main Methods:

  • Combining synchrotron spectroscopy with Density Functional Theory (DFT) calculations.
  • Probing the separation of occupied and unoccupied d electron density in platinum.
  • Analyzing shifts in Resonant Inelastic X-ray Scattering (RIXS) signals.

Main Results:

  • A new descriptor based on d electron density shifts in platinum was developed.
  • Simulated and experimental spectroscopy confirmed that promoter metals tune platinum's electronic structure.
  • RIXS features were correlated with d band center differences, explaining the alloy ligand effect.

Conclusions:

  • The developed descriptor provides chemical intuition for alloy ligand effects in chemisorption.
  • This descriptor bridges the gap between DFT calculations and experimental spectroscopy.
  • Facilitates deeper connections between theory and characterization for novel catalyst discovery.