Fig. 5: DFT calculations. | Nature Communications

Fig. 5: DFT calculations.

From: Stabilizing Cu0-Cuδ+ sites via ohmic contact interface engineering for ampere-level nitrate electroreduction to ammonia

Fig. 5

a The electrostatic potential distribution along z-axis and charge density difference profile of Cu@In(OH)3. Yellow and blue colors represent electron accumulation and depletion regions. Atom color-coding: purple, In; orange, Cu; pink, O; white, H. b The Bader charge coloring diagram of Cu@In(OH)3. (red denotes positive; blue denotes negative. The atomic size order: In>Cu>O > H). c Gibbs free energy of reaction pathways of NO3RR for Cu, In(OH)3, and Cu@In(OH)3. d Gibbs free energy of nitrite desorption for Cu, In(OH)3, and Cu@In(OH)3. e Gibbs free energy of HER for Cu, In(OH)3, and Cu@In(OH)3. f *NO2 adsorption energy (Eads-NO2) and ΔG*H versus polarization of the adjacent Cu sites. Schematic illustrations of water dissociation and NO3RR on different catalysts: g Cu, h Cu@In(OH)3. Source data are provided as a Source Data file.

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