Concepedia

Theoretical research the mechanism on the Ir/Ni (111) catalyst surface for CO2 methanation reaction

Hongyan Wang, Hedan Yao, Liuyi Pan, Louwei Cui, Yingxia Wang, Zihao Tao, Dong Li

Molecular Catalysis · 2023 · 11 citations · 43 references

DOI

Concepts

References

43

Special points for Brillouin-zone integrations

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

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

, , +16

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

, , +12

The synchronous-transit method for determining reaction pathways and locating molecular transition states

Thomas A. Halgren, William N. Lipscomb · Chemical Physics Letters · 1977 · 2K citations

, , +12

CO<sub>2</sub> photo-reduction: insights into CO<sub>2</sub> activation and reaction on surfaces of photocatalysts

Xiaoxia Chang, Tuo Wang, Jinlong Gong · Energy & Environmental Science · 2016 · 2K citations

, , +17