Fig. 6: DFT calculations.
From: Locking interstitial hydrogen atoms in Pd metallenes for efficient oxygen reduction reaction
Free energy spectrum of hydrogen precipitated from the a PdMnHx and b PdHx surface to the solution. Green balls = Pd, Purple balls = Mn, Red balls = O, and Grey balls = H. The value in the reaction coordinate represents the distance between the water molecule in the solution and the H atoms in the catalyst. pCOHP between metal and H on c PdMnHx and d PdHx. Source data are provided as a Source Data file.
