Concepedia

Modulating the valence electronic structure of Co3O4 to improve catalytic activity of electrochemical nitrate-to-ammonia conversion

Wenda Chen, Zhida Chen, Zhencheng Huang, Lirong Zheng, Zhao Xiaojuan, Jiangtao Hu, Huiqun Cao, Yongliang Li, Xiangzhong Ren, Xiaoping Ouyang,

Science China Materials · 2023 · 51 citations · 65 references

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65

Generalized Gradient Approximation Made Simple

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

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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

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

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Current and future role of Haber–Bosch ammonia in a carbon-free energy landscape

Collin Smith, Alfred K. Hill, Laura Torrente‐Murciano · Energy & Environmental Science · 2019 · 1.8K citations · Full text

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Unveiling the Activity Origin of a Copper‐based Electrocatalyst for Selective Nitrate Reduction to Ammonia

Yuting Wang, Wei Zhou, Ranran Jia et al. · Angewandte Chemie International Edition · 2020 · 1.6K citations

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