Adsorption configurations of carbon monoxide on gold monolayer supported by graphene or monolayer hexagonal boron nitride: a first-principles study

作者：Zheng, Jiaxin^*; Wang, Lu; Katsiev, Khabibulakh; Losovyj, Yaroslav; Vescovo, Elio; Goodman, D. Wayne; Dowben, Peter A.; Lu, Jing; Mei, Wai-Ning

来源：European Physical Journal B, 2013, 86(10): 441.

DOI：10.1140/epjb/e2013-40171-7

• TOTAL-ENERGY CALCULATIONS
• BAND-STRUCTURE
• OXIDATION
• MECHANISM
• CLUSTERS
• GROWTH
• OXYGEN
• SIZE

Using density functional theory with a semiempirical van der Waals approach proposed by Grimme, the adsorption behavior of carbon monoxide on a gold monolayer supported by graphene or monolayer hexagonal boron nitride has been investigated. Based on the changes in the Dirac cone of graphene and a Bader charge analysis, we observe that the Au(111) monolayer gains a small charge from graphene and monolayer h-BN. The adsorbed CO molecule adopts similar adsorption configurations on Au(111)/graphene and Au(111)/h-BN with Au-C distance 2.17-2.50 angstrom and Au-C-O angle of 123.9 degrees-139.6 degrees. Moreover, we found that for low CO coverages, bonding to the gold surface is surprisingly energy-favorable. Yet the CO adsorption binding energy diminishes at high coverage due to the repulsive van der Waals interactions between CO molecules.

• 出版日期2013-10-28
• 单位北京大学