Water Dissociation on Clean and Potassium Preadsorbed Transition Metals: A Systematic Theoretical Study

• Published in: Journal of physical chemistry. C Vol. 122; no. 27; pp. 15474 - 15484
• Main Authors: Wang, Yan-Xin, Wang, Gui-Chang
• Format: Journal Article
• Language: English
• Published: American Chemical Society 12.07.2018

It is crucial to control the O–H bond cleavage on metal surfaces with preadsorbed potassium atoms in heterogeneous catalysis. On the basis of the density functional theory (DFT) calculations, the adsorption and dissociation of water on clean and potassium preadsorbed transition metal surfaces, inclu...