Applications of Effective Core Potentials and Density Functional Theory to the Spin States of Iron Porphyrin

2000 ◽  
Vol 41 (1) ◽  
pp. 22-29 ◽  
Author(s):  
Yi-Ping Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Iron Porphyrin ◽  
Spin States ◽  
Functional Theory ◽  
Effective Core Potentials

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

scholarly journals Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chain

2017 ◽  
Vol 19 (29) ◽  
pp. 18880-18889 ◽  
Author(s):  
Kevin Jenni ◽  
Lena Scherthan ◽  
Isabelle Faus ◽  
Jennifer Marx ◽  
Cornelius Strohm ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Inelastic Scattering ◽  
Density Functional ◽  
Spin Crossover ◽  
Nuclear Inelastic Scattering ◽  
Spin States ◽  
Functional Theory ◽  
Vibrational Dynamics ◽  
One Dimensional ◽  
High Spin States

NIS experiments display the vibrational dynamics of the low- and high-spin states of the 1D spin crossover compound [Fe(trzH)2(trz)](BF4) (1).

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

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