Corrigendum: DFT Study on the Hydrogen Evolution Reaction for Different Facets of Co2P

Abstract

The authors found a technical error in their manuscript, whereby they used the gamma k-point for structure optimization of the surface of H adsorbed for (001), (010), (101), (112), and (113) facets, as described in the Methods section. However, after publication of the paper, the authors found that the gamma k-point is good for the (010), (112), and (113) facets of Co2P, but is not appropriate for (001) and (101), which both need 2×3×1 k-point, even though the gamma k-point has been used in previous studies of surface analysis.1 With this setup of k-point, the authors have redone the DFT calculations of the (001) and (101) facets and would like to update the corresponding results. Although there are some changes of the data, the main conclusions of the paper still hold. The key changes are summarized here: 1. As shown in the updated version of Figure 1, the order of ΔGH* is now (113) L1 ≈ (101) L1 < (112) L1 < (001) L1 < (010) L4, whereas it was previously (113) L1 ≈ (001) L1< (112) L1< (101) L5< (010) L4. The (113) facet still has the best hydrogen evolution reaction (HER) activity, which remains one of the key conclusions. 2. As shown in the updated version of Figure 3, the mean absolute error and R-square of the multiple linear regression between the H−Co bond distribution and ΔGH* become 0.0777 eV and 0.818, respectively (previously, 0.0756 eV and 0.814). From the updated versions of Figures 3 and S12, the P atoms show relatively fewer effects on ΔGH* than the Co atoms, which is also reasonable because the P ratio on the surface is lower than the Co ratio. Despite these major changes, changes to other details (i.e. the optimized structures, H−Co bond distribution, and atomic charge) are small, even trivial, but further information can be obtained upon request from the corresponding author. Updated versions of Figures 2–4 as well as Tables 1 and 2 are provided below and a revised Supporting Information file can be found at https://doi.org/10.1002/celc.201801630. The Gibbs free energy of H* (ΔGH*) on the best adsorption site of these five facets: (001), (010), (101), (112), and (113). The local structures with H* atom on a) (112) L2, b) (001) L1, c) (113) L3, d) (112) L5, e) (101) L2, and f) (113) L4. Co: blue, P: pink, H: red. The black double-arrow in (a) shows an example for the vertical distance between Co and H. The free-energy values of DFT calculation are compared with the fitted ΔGH* from the multiple linear regression. The black dashed line means DFT results equal to the fitted results. The dots correspond to different Co sites and the filled color corresponds to the absolute error (unit: eV) between the DFT calculated ΔGH* and regression-fitted ΔGH* values. a–d) The differential charge density of the (010) L4 site, (101) L1 site, (112) L1 site, and (113) L1 site, respectively. The yellow and cyan regions represent electron flow in and flow out, respectively. The isosurface value is 0.0017 e-/bohr3. e–h) The local structures of the red dashed box in (a)–(d), respectively. The inserts in (e)–(h) are the corresponding side views. The azure arrows in (e)–(h) and the inserts represent the main direction of electron transfer. Adsorption site CoS CoM CoL N L̄ [Å] D̄ [Å] N L̄ [Å] D̄ [Å] N L̄ [Å] D̄ [Å] (112) L2 1 1.503 1.501 (001) L1 1 1.559 0.844 2 2.351 1.406 (113) L3 2 1.680 1.005 1 2.645 1.111 (112) L5 3 1.775 0.797 (101) L2 1 1.807 0.205 3 2.138 1.050 (113) L4 3 1.774 0.789 Co81 Co33 P9 P10 H (101) L1 L [Å] 1.510 2.815 2.921 2.921 / Q [e] 0.217 0.330 −0.358 −0.358 −0.225 Co160 Co58 P18 P80 H (112) L1 L [Å] 1.660 1.825 2.590 2.601 / Q [e] 0.242 0.290 −0.427 −0.411 −0.286 The authors apologize for the mistake. As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.