Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations
We have undertaken systematic calculations of transition metal sulfides bulk crystal
structures, electronic and energetic properties at the first principles level (DFT, GGA, PW-
USPP, PBC, implemented in the Vienna Ab initio Simulation Package, VASP). Relaxed cell
parameters and ionic positions showed an excellent agreement with the experimental
values. Computed and experimental cohesive energies agreed within 3%. We re-defined
the metal–sulfur (M–S) bond strength as the cohesive energy per metal–sulfur bond: we …
structures, electronic and energetic properties at the first principles level (DFT, GGA, PW-
USPP, PBC, implemented in the Vienna Ab initio Simulation Package, VASP). Relaxed cell
parameters and ionic positions showed an excellent agreement with the experimental
values. Computed and experimental cohesive energies agreed within 3%. We re-defined
the metal–sulfur (M–S) bond strength as the cohesive energy per metal–sulfur bond: we …
[引用][C] Transition metals to sulfur binding energies relationship to catalytic activities in HDS: Back to Sabatier with first principle calculations
H Toulhoat, P Raybaud, S Kasztelan… - … Society. Division of …, 1997 - pascal-francis.inist.fr
Transition metals to sulfur binding energies relationship to catalytic activities in HDS : Back
to Sabatier with first principle calculations … Conference name Symposium on Advances
and Applications of Computational Chemical Modeling to Heterogeneous Catalysis (San
Franscisco, CA 1997-04) … Scientific domain Energy …
to Sabatier with first principle calculations … Conference name Symposium on Advances
and Applications of Computational Chemical Modeling to Heterogeneous Catalysis (San
Franscisco, CA 1997-04) … Scientific domain Energy …
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