Theoretical studies of the ground and low-lying excited electronic states of the early transition metal dihydrides with state averaged MC SCF method

1996 ◽  
Vol 251 (3-4) ◽  
pp. 150-156 ◽  
Author(s):  
T. Shunmei Fujii ◽  
Suehiro Iwata
Keyword(s):  
Transition Metal ◽  
Electronic States ◽  
Theoretical Studies ◽  
Excited Electronic States ◽  
Early Transition Metal ◽  
Early Transition

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 How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: A computational study

2021 ◽  
Author(s):  
Matthew Quesne ◽  
C. Richard A. Catlow ◽  
Nora Henriette De Leeuw
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Surface Properties ◽  
In Silico ◽  
Computational Study ◽  
Max Phase ◽  
Early Transition Metal ◽  
Silicon Carbides ◽  
Carbon Dioxide Hydrogenation ◽  
Early Transition

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to...

scholarly journals Compositional Phase Change of Early Transition Metal Diselenide (VSe 2 and TiSe 2 ) Ultrathin Films by Postgrowth Annealing

2020 ◽  
Vol 7 (15) ◽  
pp. 2000497
Author(s):  
Manuel Bonilla ◽  
Sadhu Kolekar ◽  
Jiangfeng Li ◽  
Yan Xin ◽  
Paula Mariel Coelho ◽  
...  
Keyword(s):  
Transition Metal ◽  
Phase Change ◽  
Ultrathin Films ◽  
Early Transition Metal ◽  
Postgrowth Annealing ◽  
Early Transition
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