Theoretical Insights into the Electronic Structure and Catalytic Activity on MoS2-Based Catalyst

2019 ◽  
pp. 41-59
Author(s):  
Xiaodong Wen ◽  
Tao Yang ◽  
Manuel Ramos ◽  
Gabriel A. Gonzalez ◽  
Russell R. Chianelli
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Small is different

2021 ◽  
pp. 81-93
Author(s):  
Adrian P Sutton
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Giant Magnetoresistance ◽  
Energy Levels ◽  
Exclusion Principle ◽  
Thermodynamic Quantities ◽  
Discrete Energy ◽  
Size Dependent ◽  
The World

As the size of a material decreases to the nanoscale its properties become size-dependent. This is the world of nanoscience and nanotechnology. At the nanoscale the crystal structure may change and thermodynamic quantities such as the melting point also change. Changes in the catalytic activity and colour of nanoparticles suspended in a liquid indicate changes to the electronic structure. Quantum dots have discrete energy levels that can be modelled with the particle-in-a-box model. Excitons may be created in them using optical illumination, and their decay leads to fluorescence with distinct colours. The classical and quantum origins of magnetism are discussed. The origin of magnetoresistance in a ferromagnet is described and related to the exclusion principle. The origin of the giant magnetoresistance effect and its exploitation in nanotechnology is outlined.

scholarly journals Theoretical design of a technetium-like alloy and its catalytic properties

2019 ◽  
Vol 10 (21) ◽  
pp. 5461-5469
Author(s):  
Wei Xie ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Density Of States ◽  
Phase Stability ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Theoretical Design ◽  
Structure Phase

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo–Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory.

Synthesis, electronic structure and catalytic activity of ruthenium-iodo-carbonyl complexes with thioether containing NNS donor ligand

2014 ◽  
Vol 1065-1066 ◽  
pp. 52-60 ◽  
Author(s):  
Subrata Jana ◽  
Mahendra Sekhar Jana ◽  
Sujan Biswas ◽  
Chittaranjan Sinha ◽  
Tapan Kumar Mondal
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Carbonyl Complexes ◽  
Donor Ligand

scholarly journals Communication—Fe-MOF Exhibits Higher Oxygen Evolution Ability by Electronic Modulation of Sodium Hypochlorite

2021 ◽  
Author(s):  
Guomei Mu ◽  
Yujie Miao ◽  
Mengjiao Wu ◽  
Qiaoyue Xiang ◽  
Dunmin Lin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Oxygen Evolution ◽  
Sodium Hypochlorite ◽  
Terephthalic Acid ◽  
Function Theory ◽  
Nickel Foam ◽  
Density Function Theory ◽  
The Third ◽  
Fe Sites

Abstract Development of robust alkaline oxygen evolution reaction electrocatalysts is crucial for the efficiency of water splitting. Herein, Fe-MOF nanocones array on nickel foam are synthesized by introducing sodium hypochlorite, leading to Cl substitution of terephthalic acid in Fe-MOFs (Fe-MOF-Cl/NF). Experimental results show that Fe-MOF-Cl/NF exhibits enhanced OER activity over Fe-MOF/NF, lowering η50 from 292.4 to 222.7 mV. In combination with density function theory calculations, the improved OER performance is attributed to engineering electronic structure of Fe sites which accelerate the third step from *O to *OOH, and promote OER kinetics. Additionally, Fe-MOF-Cl/NF can retain catalytic activity for 100 h.

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