Theoretical and experimental study of ethanol adsorption and dissociation on beta-Mo2C surfaces

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F17%3A10371457" target="_blank" >RIV/00216208:11320/17:10371457 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.mcat.2017.07.003" target="_blank" >http://dx.doi.org/10.1016/j.mcat.2017.07.003</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.mcat.2017.07.003" target="_blank" >10.1016/j.mcat.2017.07.003</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical and experimental study of ethanol adsorption and dissociation on beta-Mo2C surfaces

Popis výsledku v původním jazyce

The adsorption and dissociation of ethanol over molybdenum carbide were studied in the context of the production of H-2 from alcohols. A beta-Mo2C catalyst was prepared from char and Mo salts. The sample was characterized by N-2 sorptometry at 77 K, temperature programmed reaction of H-2, X-ray diffraction (applying Rietveld approximation) and X-ray photoelectron spectroscopy for investigating on the catalytic properties of the prepared sample. The catalyst would be active and stable for H-2 dissociation at 500-600 K. The value of ethanol adsorption energy was -0.92 eV, as calculated on beta-Mo2C (001) surface by means of self-consistent density functional calculations. A transfer of electron density from the surface to adsorbed ethanol was concluded from calculations. Plausible reaction pathways corresponding to ethanol dissociation to ethoxy were theoretically studied by using the Climbing Image Nudged Elastic Band (CI-NEB), which shows and activation energy value of 0.57 eV.

Název v anglickém jazyce

Theoretical and experimental study of ethanol adsorption and dissociation on beta-Mo2C surfaces

Popis výsledku anglicky

The adsorption and dissociation of ethanol over molybdenum carbide were studied in the context of the production of H-2 from alcohols. A beta-Mo2C catalyst was prepared from char and Mo salts. The sample was characterized by N-2 sorptometry at 77 K, temperature programmed reaction of H-2, X-ray diffraction (applying Rietveld approximation) and X-ray photoelectron spectroscopy for investigating on the catalytic properties of the prepared sample. The catalyst would be active and stable for H-2 dissociation at 500-600 K. The value of ethanol adsorption energy was -0.92 eV, as calculated on beta-Mo2C (001) surface by means of self-consistent density functional calculations. A transfer of electron density from the surface to adsorbed ethanol was concluded from calculations. Plausible reaction pathways corresponding to ethanol dissociation to ethoxy were theoretically studied by using the Climbing Image Nudged Elastic Band (CI-NEB), which shows and activation energy value of 0.57 eV.

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

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

MOLECULAR CATALYSIS

ISSN

2468-8231

e-ISSN

—

Svazek periodika

439

Číslo periodika v rámci svazku

říjen

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

163-170

Kód UT WoS článku

000407982300019

EID výsledku v databázi Scopus

2-s2.0-85029601616