Core-Level Spectroscopy with Hard and Soft X‑rays on Phosphorus-Containing Compounds for Energy Conversion and Storage

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F23%3A43927935" target="_blank" >RIV/60461373:22310/23:43927935 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jpcc.3c04704" target="_blank" >https://doi.org/10.1021/acs.jpcc.3c04704</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.3c04704" target="_blank" >10.1021/acs.jpcc.3c04704</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Core-Level Spectroscopy with Hard and Soft X‑rays on Phosphorus-Containing Compounds for Energy Conversion and Storage

Popis výsledku v původním jazyce

The electronic properties of nine solid phosphorus (P)containing compounds with varying oxidation states and chemical environments, including GaP(‑III), InP(‑III), red-P(0), H3P(III)O3, Na2H2P2(IV)O6, H3P(V)O4, KH2P(V)O4, Na2HP(V)O4, and InP(V)O4, are investigated using X-ray absorption near-edge structure (XANES) spectroscopy in the hard (P K-edge) and soft X-ray regime (P L2,3edge). We find shifts in the absorption-edge positions and correlate them with the ligands surrounding the P atom, likely causing a different core−hole interaction screening for different compounds. Complementing the experimental analysis, ab initio many-body calculations of XANES spectra provide insights into the excitonic nature of the observed spectral features and their impact on the electronic structure of the materials. Furthermore, we report on P K-edge XANES measurements on aqueous phosphorus-containing acids, including H3PO3, H3PO4, and their mixtures. At first sight, the spectra of the aqueous acids are similar to those of their solid counterparts. However, close inspection reveals a slight red shift of the absorption edge and the presence of fewer spectral features compared with spectra of the respective solids. Mixtures of aqueous acids display spectral features corresponding to the individual components, indicating the potential for speciation and quantification through fingerprinting.

Název v anglickém jazyce

Core-Level Spectroscopy with Hard and Soft X‑rays on Phosphorus-Containing Compounds for Energy Conversion and Storage

Popis výsledku anglicky

The electronic properties of nine solid phosphorus (P)containing compounds with varying oxidation states and chemical environments, including GaP(‑III), InP(‑III), red-P(0), H3P(III)O3, Na2H2P2(IV)O6, H3P(V)O4, KH2P(V)O4, Na2HP(V)O4, and InP(V)O4, are investigated using X-ray absorption near-edge structure (XANES) spectroscopy in the hard (P K-edge) and soft X-ray regime (P L2,3edge). We find shifts in the absorption-edge positions and correlate them with the ligands surrounding the P atom, likely causing a different core−hole interaction screening for different compounds. Complementing the experimental analysis, ab initio many-body calculations of XANES spectra provide insights into the excitonic nature of the observed spectral features and their impact on the electronic structure of the materials. Furthermore, we report on P K-edge XANES measurements on aqueous phosphorus-containing acids, including H3PO3, H3PO4, and their mixtures. At first sight, the spectra of the aqueous acids are similar to those of their solid counterparts. However, close inspection reveals a slight red shift of the absorption edge and the presence of fewer spectral features compared with spectra of the respective solids. Mixtures of aqueous acids display spectral features corresponding to the individual components, indicating the potential for speciation and quantification through fingerprinting.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10405 - Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)

Projekt

<a href="/cs/project/GF22-23668K" target="_blank" >GF22-23668K: Katalyzátory na bázi intermetalických slitin pro zlepšení výkonu vysokoteplotního palivového článku typu PEM s nízkým obsahem Pt</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

127

Číslo periodika v rámci svazku

42

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

20582-20593

Kód UT WoS článku

001090663900001

EID výsledku v databázi Scopus

2-s2.0-85177237332