Iron pyrite, FeS 2, is my favorite teaching example which I use to introduce people to fitting with ARTEMIS. It is a crystal with a well-known structure. I have beautiful data. And I am able to create a very successful fitting model. As a cubic crystal, the structure is not too complicated.

Plot the data along with a VPath (i.e. the sum of two or more regular paths) constructed from the 2nd and 3rd shell S atoms. The σ2 parameters for the non-collinear MS paths are rather hokey approximations.

2021年5月1日 · To investigate the local structure difference around Fe atoms in FeS 2 and N-FeS 2, extended X-Ray absorption fine structure (EXAFS) experiments were employed. As shown in Fig. 3 (a), the absorption edge shifts slightly towards high energy after N doping due to the different electronegativity of the coordination atoms N and S.

This section presents some worked examples of EXAFS data analysis using ARTEMIS. These should give a sense of the work flow of a typical analysis project. This is Bruce's favorite teaching example, FeS 2. This is a cubic crystal, not too structurall complicated, but with enough interesting features to make it a good teaching tool.

2025年3月10日 · Herein, we report the construction of polymorphic FeS 2 (p/m-FeS 2) integrating pyrite-type FeS 2 (p-FeS 2) with marcasite-type FeS 2 (m-FeS 2) as a promising OER catalyst. Compared with p-FeS 2, p/m-FeS 2 shows significantly enhanced alkaline OER activity along with exceptional durability.

Artemis 对 XAFS 数据拟合是重点也是难点，通过拟合可以得到配位数N、原子间距离R、无序度s. 、能量原点的位移ΔE0等结构参数。 本次介绍内容包含四部分： 1、利用Artemis程序进行 EXAFS 拟合的一般步骤. 2、Artemis拟合的基本流程. 3、Artemis数据拟合基本操作. 4、拟合结果合理性判断. 1、利用Artemis程序进行EXAFS拟合的一般步骤. Artemis: the goddess of the hunt, an apt metaphor doing EXAFS analysis. 输入文件为不加权的EXAFS振荡函数χ (k)； Artemis本身不能 …

2008年4月12日 · The solid-phase Se speciation after short-term (3 weeks) contact of selenite [Se (IV)] oxyanions with pyrite (FeS 2) and troilite (FeS) was investigated using X-ray absorption spectroscopy (XAS; X-ray absorption near-edge spectroscopy−extended X-ray absorption fine structure (XANES-EXAFS)).

Shown below is the FeS 2 data with its 11 paths. The first path in the list, the one representing the contribution to the EXAFS from the S single scattering path at 2.257 Å, is currently displayed. The first chore is to understand how the various paths from the FEFF calculation relate to the data.

EXAFS analysis I: An introductory EXAFS data analysis problem using FeS 2. This is the introduction to fitting EXAFS data analysis with Feff and Artemis. Presenter: Bruce Ravel. μ(E) data: FeS2_RT.xmu. crystal data: FeS2.inp (this is a file format that Artemis can inport) final fitting model: FeS2_final.fpj. discussion of FeS 2 final fit: fes2.pdf

2012年12月31日 · This talk provides the post-mortem of my favorite teaching example for EXAFS data analysis using Artemis. At the end of the talk, there typically are a… Upgrade to Pro — share decks privately, control downloads, hide ads and more …