Carboxylic acid induced near-surface restructuring of a magnetite surface

被引：21

作者：

Arndt, Bjoern ^{[1
,2
]}

Sellschopp, Kai ^{[3
]}

Creutzburg, Marcus ^{[1
,2
]}

Granaes, Elin ^{[1
]}

Krausert, Konstantin ^{[1
,2
]}

Vonk, Vedran ^{[1
]}

Mueller, Stefan ^{[3
]}

Noei, Heshmat ^{[1
]}

Feldbauer, Gregor B., V ^{[3
]}

Stierle, Andreas ^{[1
,2
]}

机构：

[1] Deutsch Elektronen Synchrotron DESY, D-22607 Hamburg, Germany

[2] Fachbereich Phys Univ Hamburg, Jungiusstr 9, D-20355 Hamburg, Germany

[3] Hamburg Univ Technol, Inst Adv Ceram, Denickestr 15, D-21073 Hamburg, Germany

来源：

COMMUNICATIONS CHEMISTRY | 2019年 / 2卷 / 1期

关键词：

TOTAL-ENERGY CALCULATIONS; FORMIC-ACID; ADSORPTION; FE3O4(001); OXIDE; STABILITY; CATALYSTS; WATER;

D O I：

10.1038/s42004-019-0197-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A fundamental knowledge of the interaction of carboxylic acids, such as formic acid, with magnetite surfaces is of prime importance for heterogeneous catalysis and the synthesis of novel materials. Despite this, little is known about the atomic scale adsorption mechanisms. Here we show by in-situ surface X-ray diffraction that the oxygen rich subsurface cation vacancy reconstruction of the clean magnetite (001) surface is lifted by dissociative formic acid adsorption, reestablishing a surface with bulk stoichiometry. Using density functional theory, the bulk terminated, fully formic acid covered surface is calculated to be more stable than the corresponding clean, reconstructed surface. A comparison of calculated and experimental infrared bands supports the bidentate adsorption geometry and a specific adsorption site. Our results pave the way for a fundamental understanding of the bonding mechanism at carboxylic acid/oxide interfaces.

引用

页数：8

共 43 条

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