Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO

2020 ◽  
Vol 22 (12) ◽  
pp. 6606-6618 ◽  
Author(s):  
Benjamin A. Jackson ◽  
Evangelos Miliordos
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Electronic States ◽  
Weak Field ◽  
Radical Mechanism ◽  
Spin States ◽  
Excited Electronic States ◽  
Early Transition Metal ◽  
High Spin States

We perform multireference calculations on the ZrO + CH4 reaction for ground and excited electronic states. Weak-field ligands are shown to stabilize the high spin states of ZrO with oxyl character, which facilitate the reaction via a radical mechanism.

scholarly journals Evolution of Spectral Functions in Doped Transition Metal Oxides

1997 ◽  
Vol 11 (32) ◽  
pp. 3849-3857 ◽  
Author(s):  
H. Kajueter ◽  
G. Kotliar ◽  
D. D. Sarma ◽  
S. R. Barman
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Spectral Function ◽  
Transition Metal Oxides ◽  
Mean Field Theory ◽  
Mean Field ◽  
Correlated Electrons ◽  
Infinite Dimensions ◽  
Spectral Functions ◽  
Early Transition Metal

We discuss the experimental photoemission and inverse photoemission of early transition metal oxides, in the light of the dynamical mean field theory of correlated electrons which becomes exact in the limit of infinite dimensions. We argue that a comprehensive description of the experimental data requires spatial inhomogeneities and present a calculation of the evolution of the spectral function in an inhomogeneities and present a calculation of the evolution of the spectral function in an inhomogenous system with various degrees of inhomogeneity. We also point out that comparison of experimental results and large d calculations require that the degree of correlation and disorder is larger in the surface than in the bulk.

Manipulating Electronic Structure by Laser Pump-Photoemission Probe in Oxides

2010 ◽  
Vol 67 ◽  
pp. 198-205
Author(s):  
Takashi Mizokawa
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Electronic States ◽  
Optical Excitation ◽  
Optical Devices ◽  
Photoemission Spectroscopy ◽  
Laser Illumination ◽  
Structure Changes

We report on photoemission studies of SrTiO3, Pr0.55(Ca1-ySry)0.45MnO3 (PCSMO, y=0.25,0.40), and Ti1-xCoxO2-δ (x=0.05, 0.10) under laser illumination and discuss the origins of the unusual electronic structure changes induced by optical excitation at the surfaces of these transition-metal oxides. The present study shows that photoemission spectroscopy is a powerful tool to explore novel photo-induced electronic states which can open up possibilities of new optical devices.

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