Concepedia

Identification of the catalytically active component of Cu–Zr–O catalyst for the hydrogenation of levulinic acid to γ-valerolactone

Satoshi Ishikawa, Daniel R. Jones, Sarwat Iqbal, C. Reece, David Morgan, David J. Willock, Peter J. Miedziak, Jonathan K. Bartley, Jennifer K. Edwards, Toru Murayama,

Green Chemistry · 2016 · 78 citations · 47 references

DOI

Concepts

Abstract

Surface Cu nanoparticles are the active component of Cu–ZrO<sub>2</sub> catalysts for the levulinic acid hydrogenation.

References

47

Special points for Brillouin-zone integrations

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

, , +6

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

, , +17

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

, , +16