Beronio Ellaine Rose A, Hipolito Anne Nicole P, Ocon Joey D, Nakanishi Hiroshi, Kasai Hideaki, Padama Allan Abraham B
Institute of Mathematical Sciences and Physics, College of Arts and Sciences, University of the Philippines Los Baños, College, Laguna 4031, The Philippines.
Laboratory of Electrochemical Engineering (LEE), Department of Chemical Engineering, University of the Philippines Diliman, Quezon City 1101, The Philippines.
J Phys Condens Matter. 2020 Jun 25;32(40). doi: 10.1088/1361-648X/ab945d.
In this study, we performed density functional theory based calculations to determine the effect of the size of Cu(= 1 (adatom), 3 (trimer), 7 (heptamer)) clusters supported on Cu(111) toward the adsorption of CO, O, and CO, and the dissociation of CO. CO adsorbs with comparable adsorption energies on the different cluster systems, which are influenced by the reactivity of the Cu atoms in the cluster and the interaction of CO with the Cu atoms in the terrace. The O atom, on the other hand, will always favor to adsorb on hollow sites and is more stable on the hollow sites of smaller clusters. COdissociates with lower activation energy on the cluster region than on flat Cu(111). We obtained the lowest activation energy on Cudue to its more reactive Cu atoms than the Cucase and due to the possibility of O to adsorb on the cluster region, which is not observed in the Cucase. The presented results will provide insights on future studies on supported cluster systems and their possible use as catalysts for CO-related reactions.
在本研究中，我们基于密度泛函理论进行了计算，以确定负载在Cu(111)上的Cu（= 1（吸附原子）、3（三聚体）、7（七聚体））团簇的尺寸对CO、O和CO吸附以及CO解离的影响。CO在不同团簇体系上以相当的吸附能进行吸附，这受到团簇中Cu原子的反应性以及CO与台面上Cu原子相互作用的影响。另一方面，O原子总是倾向于吸附在空心位点上，并且在较小团簇的空心位点上更稳定。与平坦的Cu(111)相比，CO在团簇区域解离的活化能更低。我们在Cu上获得了最低的活化能，这是因为其Cu原子比Cu情况更具反应性，并且由于O有可能吸附在团簇区域，而这在Cu情况下未观察到。所呈现的结果将为未来关于负载团簇体系的研究及其作为与CO相关反应的催化剂的可能用途提供见解。
