A highly selective and stable ZnO-ZrO 2 solid solution catalyst for CO 2 hydrogenation to methanol.
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"A highly selective and stable ZnO-Z..." refers background in this paper
...82 Å) (26), the interplanar spacing would be decreased when Zn is incorporated into the lattice of ZrO2....
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6,825 citations
"A highly selective and stable ZnO-Z..." refers methods in this paper
...The enthalpy, entropy, and Gibbs free energy of each species were calculated by vibrational frequency analysis based on harmonic normal mode approximation using the finite difference method in VASP....
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...Spin-polarized DFT calculations were performed with the VASP 5.3.5 package (45)....
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...The minimum-energy reaction pathways and the corresponding transition states were determined using the nudged elastic bandmethod with improved tangent estimate (CI-NEB) implemented in VASP (47)....
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...Frequency analysis of the stationary points was performed by means of the finite difference method as implemented in VASP 5.3.5....
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5,341 citations
"A highly selective and stable ZnO-Z..." refers methods in this paper
...The generalized gradient approximation based on Perdew-Burke-Ernzerhof exchange-correlation functional and projected augmented wave method accounting for valence-core interactions were used throughout (46)....
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