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 Computational study of H2 binding to MH3 (M = Ti, V, or Cr)

2019 ◽  
Vol 48 (15) ◽  
pp. 4921-4930 ◽  
Author(s):  
James J. Hales ◽  
Michel L. Trudeau ◽  
David M. Antonelli ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Transition Metal ◽  
Computational Study ◽  
Metal Hydrides ◽  
Hydrogen Binding ◽  
Binding Properties ◽  
Early Transition Metal ◽  
Transition Metal Hydrides ◽  
Early Transition

DFT is employed to probe computationally the hydrogen binding properties of early transition metal hydrides.

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