Concepedia

Toward rational catalyst design for partial hydrogenation of dimethyl oxalate to methyl glycolate: a descriptor-based microkinetic analysis

Wei-Qi Yan, Junbo Zhang, Ling Xiao, Yi‐An Zhu, Yueqiang Cao, Jinghong Zhou, Zhi‐Jun Sui, Wei Li, Xinggui Zhou

Catalysis Science & Technology · 2019 · 35 citations · 46 references

DOI

Concepts

Abstract

A descriptor-based microkinetic analysis has been performed to provide a basis for the catalyst screening for DMO hydrogenation to MG.

References

46

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

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 · 120.5K citations

, , +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

, , +17

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 · 74.7K citations

, , +14

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6