Using a Combination of Experimental and Computational Methods To Explore the Impact of Metal Identity and Ligand Field Strength on the Electronic Structure of Metal Ions

2011 ◽  
Vol 88 (9) ◽  
pp. 1323-1327 ◽  
Author(s):  
Naomi C. Pernicone ◽  
Jacob B. Geri ◽  
John T. York
Keyword(s):  
Electronic Structure ◽  
Field Strength ◽  
Metal Ions ◽  
Computational Methods ◽  
Ligand Field ◽  
Structure Of Metal ◽  
The Impact

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

The impact of metal ions doping on the defect chemistry of methylammonium lead iodide

2018 ◽  
Author(s):  
Nga Phung ◽  
Antonio Abate ◽  
Daniele Meggiolaro ◽  
Filippo De Angelis ◽  
Roberto Felix Duarte ◽  
...  
Keyword(s):  
Metal Ions ◽  
Defect Chemistry ◽  
Lead Iodide ◽  
Methylammonium Lead Iodide ◽  
The Impact

Electronic Structure of Hexaquo Metal Ions. I. Chromium (III)

1967 ◽  
Vol 46 (10) ◽  
pp. 3921-3931 ◽  
Author(s):  
Richard L. Carlin ◽  
Ian M. Walker
Keyword(s):  
Electronic Structure ◽  
Metal Ions

scholarly journals Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolution

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yamei Sun ◽  
Ziqian Xue ◽  
Qinglin Liu ◽  
Yaling Jia ◽  
Yinle Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Catalyst Design ◽  
Single Atom ◽  
Hydrogen Energy ◽  
Structure Of Metal ◽  
Metal Organic

AbstractDeveloping high-performance electrocatalysts toward hydrogen evolution reaction is important for clean and sustainable hydrogen energy, yet still challenging. Herein, we report a single-atom strategy to construct excellent metal-organic frameworks (MOFs) hydrogen evolution reaction electrocatalyst (NiRu0.13-BDC) by introducing atomically dispersed Ru. Significantly, the obtained NiRu0.13-BDC exhibits outstanding hydrogen evolution activity in all pH, especially with a low overpotential of 36 mV at a current density of 10 mA cm−2 in 1 M phosphate buffered saline solution, which is comparable to commercial Pt/C. X-ray absorption fine structures and the density functional theory calculations reveal that introducing Ru single-atom can modulate electronic structure of metal center in the MOF, leading to the optimization of binding strength for H2O and H*, and the enhancement of HER performance. This work establishes single-atom strategy as an efficient approach to modulate electronic structure of MOFs for catalyst design.

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