Concepedia

Composition-directed Fe<sub>X</sub>Mo<sub>2−X</sub>P bimetallic catalysts for hydrodeoxygenation reactions

Dallas J. Rensel, Jong‐Sik Kim, Varsha Jain, Yolanda Bonita, Neeraj Rai, Jason C. Hicks

Catalysis Science & Technology · 2017 · 54 citations · 79 references

DOIFull text

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Concepts

Abstract

Compositional variation in Fe<sub>X</sub>Mo<sub>2−X</sub>P catalysts alters their Lewis acidities, leading to modulated catalytic performance in the hydrodeoxygenation of phenol.

References

79

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 116.1K citations

, , +17

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations

, , +18

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations

, , +9

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 43.6K citations

, , +15

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 22.5K citations

, , +16