English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

A theoretical study of the adsorption of molecular oxygen on small bimetallic K m Cu n (m, n ≤ 4 and m, n=1,12) clusters was carried out using density functional methods, and compared with the adsorption of O 2 on bimetallic Li m Cu n (m, n ≤ 4) clusters. The study of the O 2 -K m Cu n system is important to understand the promotion effects of the alkali atoms on the copper surface participating in the catalytic processes. Adsorption energies ranging from 5.7 to 48.6 kcal/mol were found, which represented values slightly smaller than those calculated for the adsorption of O 2 on Li m Cu n clusters in a previous study. However, the global reactivity towards O 2 was higher in K m Cu n than in Li m Cu n clusters. Keywords: alkali-copper cluster, O 2 adsorption, quantum chemical calculations. e-mail: lpadilla@uantof.cl INTRODUCTION The study of small metal clusters has received considerable attention on the theoretical as well as the experimental level due to their potential application in the catalytic processes and electronic materials [1-3]. Clusters containing as little as a few to several thousand atoms have been studied to determine the evolution of the bulk matter properties from atomic properties [4]. In addition, the basic properties of metal clusters are believed to be an important link in understanding the fundamental mechanism of catalysis and other chemical transformations [5,6]. Recently, the study of adsorption of gases on clusters of noble and transition metals was carried out [7-19]. The effect of catalytic promotion is an interesting, but unanswered question related to the properties of impurities, such as alkali atoms on metal surfaces. Thus, the study of bimetallic clusters is important as it could help clarify the properties of these impurities. Recently, a theoretical study concerning the adsorption of molecular oxygen on bimetallic lithium–copper clusters [20] was reported. The previous study demonstrated that the reactivity of O

THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS