First-principles calculations investigation on different coverage of H2O adsorption on the Mg-montmorillonite (0 1 0) edge surface

Acetone Efficient Degradation under Simulated Humid Conditions by Mn–O–Pt Interaction Taming-Triggered Water Dissociation Intensification

“…Figure j–m shows the crystal orbital Hamilton population (COHP) analyses of the O–H bond of H 2 O adsorbed by Pt/MnO 2 and Pt/Mn 2 O 3 . The corresponding integrated-COHP (-ICOHP) values for Pt/Mn 2 O 3 (3.867 and 3.926 eV) are lower than that for Pt/MnO 2 (4.076 and 4.087 eV), demonstrating that the covalent bonds of H 2 O on Pt/Mn 2 O 3 are weaker than that on Pt/MnO 2 . Therefore, more electrons on Pt/Mn 2 O 3 can be transferred to H 2 O, thus facilitating its breaking of covalent bonds.…”