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Valence Bond Theory02:42

Valence Bond Theory

9.7K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
9.7K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

27.9K
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...
27.9K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

44.7K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
44.7K
Metallic Solids02:37

Metallic Solids

18.7K
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....
18.7K
Properties of Transition Metals02:58

Properties of Transition Metals

27.2K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
27.2K
Electron Configurations02:46

Electron Configurations

20.0K
Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
20.0K

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Updated: Sep 11, 2025

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
10:42

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV

Published on: December 29, 2016

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First-Principles Study on Periodic Pt2Fe Alloy Surface Models for Highly Efficient CO Poisoning Resistance.

Junmei Wang1,2, Qingkun Tian1, Harry E Ruda3

  • 1Center for Modern Physics Technology, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China.

Nanomaterials (Basel, Switzerland)
|August 13, 2025
PubMed
Summary
This summary is machine-generated.

Platinum-iron (Pt-Fe) alloy surfaces show Pt segregation to the surface, forming stable Pt2Fe structures. This structure enhances catalyst resistance to CO poisoning by weakening CO adsorption.

Keywords:
Pt2Fe alloyanti-CO poisoningd-band centerdefectslow Pt contents

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Last Updated: Sep 11, 2025

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Chemistry

Background:

  • Surface and sub-surface atomic arrangements are crucial for catalytic active sites in electrochemical reactions.
  • Platinum-iron (Pt-Fe) alloys are investigated for their catalytic properties, with a focus on atom distribution and platinum (Pt) segregation.

Purpose of the Study:

  • To investigate atom distribution and Pt segregation in Pt-Fe alloys using computational methods.
  • To identify stable Pt-Fe surface alloy structures and their impact on CO poisoning resistance.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Monte Carlo simulations combined with the cluster-expansion approach.
  • Electronic structure analysis and Crystal Orbital Hamilton Population (COHP) analysis.

Main Results:

  • Pt atoms preferentially segregate to the surface, while Fe atoms enrich the sub-surface.
  • A stable periodic Pt2Fe alloy surface model is predicted at low Pt content and low annealing temperatures.
  • Formation of the Pt2Fe surface alloy lowers the Pt d-band center, weakening CO adsorption and improving CO poisoning resistance.

Conclusions:

  • The Pt2Fe surface alloy model offers enhanced resistance to CO poisoning.
  • Controlling defect density in Pt-Fe alloys is a viable strategy for designing efficient electrocatalysts.
  • Periodic Pt2Fe surface models provide computational guidance for developing advanced Pt-based catalysts.