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.

Fragmentation reactions of realgar caused by early transition metal hydrides

2012 ◽  
Vol 386 ◽  
pp. 50-55 ◽  
Author(s):  
Walter Meier ◽  
Yves Mugnier ◽  
Patrick Schwarz ◽  
Manfred Scheer ◽  
Joachim Wachter ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Hydrides ◽  
Early Transition Metal ◽  
Transition Metal Hydrides ◽  
Fragmentation Reactions ◽  
Early Transition

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...

Hydride Donor Abilities of Cationic Transition Metal Hydrides from DFT-PCM Calculations

2006 ◽  
Vol 25 (4) ◽  
pp. 820-825 ◽  
Author(s):  
Gábor Kovács ◽  
Imre Pápai
Keyword(s):  
Transition Metal ◽  
Metal Hydrides ◽  
Transition Metal Hydrides

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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