Low-loading Pt/beta-Mo2C catalyst for ethanol dissociation. Experimental and theoretical characterization

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F21%3A10439883" target="_blank" >RIV/00216208:11320/21:10439883 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=v05p38zKKD" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=v05p38zKKD</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d1cp03472c" target="_blank" >10.1039/d1cp03472c</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Low-loading Pt/beta-Mo2C catalyst for ethanol dissociation. Experimental and theoretical characterization

Popis výsledku v původním jazyce

The adsorption and dissociation of ethanol on Pt/beta-Mo2C with a low noble metal loading (0.1 wt%) is studied in the context of catalytic H-2 production from alcohols. X-ray diffraction and experimental results indicate that Pt modifies the lattice parameters of beta-Mo2C. In line with this, density functional theory calculations indicate that the Mo-Mo distances are increased due to the presence of Pt. An experimental X-ray photoelectron spectroscopy study indicates that the chemical state of both molybdenum and carbon in Pt/beta-Mo2C are very different from those in the Pt-free carbide, which is also in agreement with the DFT results, which indicate that the Pt atoms generate a redistribution of charge density in their environment. Temperature programmed reaction analysis shows that at temperatures higher than 530 K, a two-fold increase in the production of H-2, CH4 and C2H6 is observed for Pt/beta-Mo2C as compared to beta-Mo2C, suggesting a higher catalytic activity for the Pt-containing carbide than for the pristine catalyst. Additionally, H-2 production from ethanol on Pt/beta-Mo2C presents a higher activation energy (0.64 eV) than that corresponding to pristine molybdenum carbide. In agreement with this experimental result, climbing image-nudged elastic band (CI-NEB) calculations indicate that the energy barrier linked to the formation of H-2 from ethanol increases with the presence of platinum. It is concluded that the low Pt loading notably modifies the catalytic pattern of molybdenum carbide, rendering it a highly active catalyst for ethanol decomposition.

Název v anglickém jazyce

Low-loading Pt/beta-Mo2C catalyst for ethanol dissociation. Experimental and theoretical characterization

Popis výsledku anglicky

The adsorption and dissociation of ethanol on Pt/beta-Mo2C with a low noble metal loading (0.1 wt%) is studied in the context of catalytic H-2 production from alcohols. X-ray diffraction and experimental results indicate that Pt modifies the lattice parameters of beta-Mo2C. In line with this, density functional theory calculations indicate that the Mo-Mo distances are increased due to the presence of Pt. An experimental X-ray photoelectron spectroscopy study indicates that the chemical state of both molybdenum and carbon in Pt/beta-Mo2C are very different from those in the Pt-free carbide, which is also in agreement with the DFT results, which indicate that the Pt atoms generate a redistribution of charge density in their environment. Temperature programmed reaction analysis shows that at temperatures higher than 530 K, a two-fold increase in the production of H-2, CH4 and C2H6 is observed for Pt/beta-Mo2C as compared to beta-Mo2C, suggesting a higher catalytic activity for the Pt-containing carbide than for the pristine catalyst. Additionally, H-2 production from ethanol on Pt/beta-Mo2C presents a higher activation energy (0.64 eV) than that corresponding to pristine molybdenum carbide. In agreement with this experimental result, climbing image-nudged elastic band (CI-NEB) calculations indicate that the energy barrier linked to the formation of H-2 from ethanol increases with the presence of platinum. It is concluded that the low Pt loading notably modifies the catalytic pattern of molybdenum carbide, rendering it a highly active catalyst for ethanol decomposition.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

23

Číslo periodika v rámci svazku

41

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

23567-23575

Kód UT WoS článku

000707369700001

EID výsledku v databázi Scopus

2-s2.0-85118448896