Effect of surface vacancies on the adsorption of Pd and Pb on MgO(100).

IF 1.7 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Monatshefte Fur Chemie Pub Date : 2018-01-01 Epub Date: 2018-02-13 DOI:10.1007/s00706-018-2159-1

Piotr Matczak

{"title":"Effect of surface vacancies on the adsorption of Pd and Pb on MgO(100).","authors":"Piotr Matczak","doi":"10.1007/s00706-018-2159-1","DOIUrl":null,"url":null,"abstract":"Abstract: Theoretical quantum mechanical calculations have been carried out to establish the effect of surface vacancies on the adsorption of Pd and Pb atoms on the defective MgO(100) surface. The investigated defects included neutral, singly and doubly charged O and Mg vacancies on the (100) surface of MgO. These vacancies played the role of Fsn+ and Vsn- (n = 0, 1, 2) adsorption centers for a single Pd or Pb atom. From the results of calculations, it is clear that the Pd- and Pb-atom adsorption at the Fsn+ and Vsn- centers shows different characteristics than at the regular O2- and Mg2+ centers. Drastic changes in geometric, energetic, and electronic parameters are evident in Pd/Vsn- and Pb/Vsn-. The effect of Fs0 and Fs+, which in practice are the most important vacancies, is smaller, yet the adsorption of Pd and Pb at these centers is more energetically favorable than at the regular O2- center. Of the two metals studied, the atom of Pd is bound by the Fs0 and Fs+ centers with higher adsorption energies.Graphical abstract: ","PeriodicalId":18766,"journal":{"name":"Monatshefte Fur Chemie","volume":"149 6","pages":"1009-1015"},"PeriodicalIF":1.7000,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s00706-018-2159-1","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Monatshefte Fur Chemie","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s00706-018-2159-1","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2018/2/13 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

Abstract: Theoretical quantum mechanical calculations have been carried out to establish the effect of surface vacancies on the adsorption of Pd and Pb atoms on the defective MgO(100) surface. The investigated defects included neutral, singly and doubly charged O and Mg vacancies on the (100) surface of MgO. These vacancies played the role of F_sⁿ⁺ and V_s^n- (n = 0, 1, 2) adsorption centers for a single Pd or Pb atom. From the results of calculations, it is clear that the Pd- and Pb-atom adsorption at the F_sⁿ⁺ and V_s^n- centers shows different characteristics than at the regular O^2- and Mg²⁺ centers. Drastic changes in geometric, energetic, and electronic parameters are evident in Pd/V_s^n- and Pb/V_s^n-. The effect of F_s⁰ and F_s⁺, which in practice are the most important vacancies, is smaller, yet the adsorption of Pd and Pb at these centers is more energetically favorable than at the regular O^2- center. Of the two metals studied, the atom of Pd is bound by the F_s⁰ and F_s⁺ centers with higher adsorption energies.

Graphical abstract:

Abstract Image

查看原文本刊更多论文

表面空位对MgO吸附Pd和Pb的影响

摘要:通过理论量子力学计算，建立了缺陷MgO(100)表面空位对Pd和Pb原子吸附的影响。所研究的缺陷包括MgO(100)表面的中性、单电荷和双电荷O和Mg空位。这些空位充当单个Pd或Pb原子的Fsn+和Vsn- (n = 0,1,2)吸附中心。从计算结果可以看出，钯和铅原子在Fsn+和Vsn-中心的吸附表现出与常规O2-和Mg2+中心不同的特征。在Pd/Vsn-和Pb/Vsn-中，几何、能量和电子参数发生了明显的变化。实际上最重要的空位是f50和Fs+，它们的作用较小，但Pd和Pb在这些中心的吸附比在常规O2-中心的吸附更有利。在所研究的两种金属中，钯原子与f50和Fs+中心结合，具有较高的吸附能。图形化的简介:

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Monatshefte Fur Chemie 化学-化学综合

CiteScore

3.70

自引率

5.60%

发文量

116

审稿时长

3.3 months

期刊介绍： "Monatshefte für Chemie/Chemical Monthly" was originally conceived as an Austrian journal of chemistry. It has evolved into an international journal covering all branches of chemistry. Featuring the most recent advances in research in analytical chemistry, biochemistry, inorganic, medicinal, organic, physical, structural, and theoretical chemistry, Chemical Monthly publishes refereed original papers and a section entitled "Short Communications". Reviews, symposia in print, and issues devoted to special fields will also be considered.