Theoretical insight into chlorine adsorption on the Fe(100) surface

Abstract

These results will help to understand and reduce the emission of iron chlorides from the use of commercial oil lubricants.Please check this proof carefully. Our staff will not read it in detail after you have returned it.Translation errors between word-processor files and typesetting systems can occur so the whole proof needs to be read. Please pay particular attention to: tabulated material; equations; numerical data; figures and graphics; and references. If you have not already indicated the corresponding author(s) please mark their name(s) with an asterisk. Please e-mail a list of corrections or the PDF with electronic notes attached -do not change the text within the PDF file or send a revised manuscript. Corrections at this stage should be minor and not involve extensive changes. All corrections must be sent at the same time.Please bear in mind that minor layout improvements, e.g. in line breaking, table widths and graphic placement, are routinely applied to the final version.Please note that, in the typefaces we use, an italic vee looks like this: n, and a Greek nu looks like this: n.We will publish articles on the web as soon as possible after receiving your corrections; no late corrections will be made.Please return your final corrections, where possible within 48 hours of receipt, by e-mail to: pccp@rsc.orgQueries for the attention of the authors Please ensure that all queries are answered when returning your proof corrections so that publication of your article is not delayed.

Thermodynamic stability and structures of iron chloride surfaces: A first-principles investigation

“…However, that configuration was found to be among the lowest stable structures in the system of Cl and Fe(100). In an agreement with our previous conclusion, 17 the FeCl 2 (001-Cl) is significantly higher in energy than the most stable termination of FeCl 2 (100-Cl). It is insightful to assess the effect of defects or FeCl clustering on the structure and the stability of the FeCl 2 (100-Cl) surface.…”

“…8 indicate that facets of iron chloride crystals are more likely to be dominated by the FeCl 2 (100-Cl) at all experimentally accessible gas phase conditions. In our recent study of the interaction of chlorine with the clean Fe (100) surface, 17 we have pointed out that substituted adsorption of chlorine atoms with a coverage of 2.0 produces the FeCl 2 (001-Cl) surface. However, that configuration was found to be among the lowest stable structures in the system of Cl and Fe(100).…”

“…Previously, experimental [10][11][12][13][14][15] and theoretical studies 16 have focused on the interaction of chlorine molecules with different clean iron surfaces. In a recent theoretical study, 17 we performed detailed density functional theory (DFT) periodic-slab investigation of the interaction between atomic chlorine and the clean Fe (100) surface. Our results indicated that the formation of iron chlorides via substitutional adsorption is thermodynamically unfavorable.…”

The effect of nitrogen doping on mercury oxidation/chemical adsorption on the CuCo2O4(110) surface: a molecular-level description

“…[22][23][24][25] In the present work, a periodic self-consistent DFT investigation in mercury oxidation/chemical adsorption on the surfaces of virgin CuCo 2 O 4 (110) and other different N-doped CuCo 2 O 4 (110) is performed, and the thermochemistry and detailed energetic aspects of the elementary steps are discussed.…”

“…To study the mercury oxidation/chemical adsorption mechanism on different nitrogen doped CuCo 2 O 4 , the density functional theory (DFT) that has been widely used to research the mechanisms of reactions on the surface of transition metals and metal oxides is needed. [22][23][24][25] In the present work, a periodic self-consistent DFT investigation in mercury oxidation/chemical adsorption on the surfaces of virgin CuCo 2 O 4 (110) and other different N-doped CuCo 2 O 4 (110) is performed, and the thermochemistry and detailed energetic aspects of the elementary steps are discussed.…”