Hydrogen Bond-Induced Nitric Oxide Dissociation on Cu(110)

• DOI: 10.1021/acs.jpcc.8b01208
• Publication Date: 2018-05-16T17:12:55Z
• Authors: Thanh Ngoc Pham; Masahiro Sugiyama; Fahdzi Muttaqien; Septia Eka Marsha...; Kouji Inagaki; Do Ngoc Son; Yuji Hamamoto; Ikutaro Hamada; Yoshitada Morikawa
• Keywords: Water dimer; Bond-dissociation energy

We have studied the dissociation process of nitric oxide (NO) on Cu(110) and influence hydrogen bond with water by means density functional theory calculations. found that an upright NO adsorbed at a short-bridge site side-on hollow connecting two sites are most stable molecularly states, latter is precursor for process. Various pathways under influences bonds been investigated. efficiently reduce activation energy introductions dimer to O dimers both sides NO, respectively. More importantly, promoting effect molecules dominant only when one in forms NO. Our results provide physical insight into water, which may be helpful improving catalytic activity as well designing novel catalysts reduction.