Finding electrocatalysts using earth-abundant materials as a replacement to iridium for oxygen-evolution reaction (OER) in proton exchange membrane water electrolyzer (PEMWE) represents a critical step in reducing the cost for green hydrogen production. We report here a nanofibrous cobalt spinel catalyst co-doped with lanthanum and manganese prepared from zeolitic imidazolate framework embedded in electrospun polymer fiber. The catalyst demonstrated a low overpotential of 353 millivolts at 10 milliamperes per square centimeter and a low degradation for OER over 360 hours in acidic electrolyte. PEMWE containing this catalyst at anode demonstrated a current density of 2000 milliamperes per square centimeter at 2.47 volts (Nafion® 115 membrane) or 4000 milliamperes per square centimeter at 3.00 volt (Nafion® 212 membrane), and low degradation in accelerated-stress-test. High-resolution electronic microscopy and operando X-ray absorption spectroscopy, combined with computational modeling, revealed the different functions of lanthanum, manganese, and cobalt in enabling enhanced activity, conductivity and acidic tolerance within the OER operating window.

This dataset contains crystallographic information files (CIFs) of La-doped cobalt spinel in all three facets (111) (110) and (100) used for the Pourbaix diagram calculation.

The CIF files are in a standard text file format for representing crystallographic information, promulgated by the International Union of Crystallography (IUCr). 

These CIF files were used in our Pourbaix diagram calculation reported in the manuscript “La- and Mn-doped cobalt spinel oxygen evolution catalyst for proton exchange membrane electrolysis”. DFT codes used for calculation are described in the Supplementary Materials. The dataset is compacted into a standard ZIP format. The users need to unzip after the download for use. 

There are three subsets of CIF files in this dataset. They represent the crystal lattice structures at lattice facet of (111), (110) and (100). 

CIF files for facet (111) consists of six files, employed to calculate the Pourbaix diagram shown by Figure 4A of the manuscript main text. Their corresponding lattice structures are shown by Figure 4B of the manuscript main text. The file name of each file is the same as the label and the structure presented in the Figure 4A and Figure 4B.  

CIF files for facet (110) also consists of six files, employed to calculate the Pourbaix diagram shown by Figure S31A of the supplementary materials. Their corresponding lattice structures are shown by Figure S31B of the supplementary materials. The file name of each file is the same as the label and the structure presented in the Figure S31A and Figure S31B.

CIF files for facet (100) consists of three files, employed to calculate the Pourbaix diagram shown by Figure S32A of the supplementary materials. Their corresponding lattice structures are shown by Figure S32B of the supplementary materials. The file name of each file is the same as the label and the structure presented in the Figure S32A and Figure S32B.

The files containing the datasets are in ZIP format. Need to unZIP to open individual files.