Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10368367" target="_blank" >RIV/00216208:11310/17:10368367 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1007/s13399-017-0278-2" target="_blank" >https://doi.org/10.1007/s13399-017-0278-2</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s13399-017-0278-2" target="_blank" >10.1007/s13399-017-0278-2</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches

Popis výsledku v původním jazyce

The stability and reactivity of Mo2C and Ni2P surfaces with different terminations are systematically investigated by means of ab initio atomistic thermodynamics and conceptual DFT approaches as a function of the chemical potential (mu). Five surfaces labeled as (001)-Mo-1, (110)-Mo/C, (001)-Ni3P2, (001)-Ni3P2-P, and (001)-Ni3P1 emerge as the most stable ones for Mo2C and Ni2P catalysts depending on mu (C) and mu (P), respectively. The Fukui function, a reactivity descriptor, reveals that the metal atoms interact preferentially with nucleophilic adsorbates such as H2S. Here, our study predicts that a high concentration of C and P atoms on the surface reduces the catalytic activity where nucleophilic species are involved. The qualitative agreement between the nucleophilic Fukui function (f (+)) and the adsorption energies indicates that the Ni2P catalyst is, in general, more reactive than Mo2C catalyst. This study may help to improve and optimize the catalytic processes, such as the hydrogenations HDO and HDS, where Mo2C and Ni2P catalysts are involved.

Název v anglickém jazyce

Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches

Popis výsledku anglicky

The stability and reactivity of Mo2C and Ni2P surfaces with different terminations are systematically investigated by means of ab initio atomistic thermodynamics and conceptual DFT approaches as a function of the chemical potential (mu). Five surfaces labeled as (001)-Mo-1, (110)-Mo/C, (001)-Ni3P2, (001)-Ni3P2-P, and (001)-Ni3P1 emerge as the most stable ones for Mo2C and Ni2P catalysts depending on mu (C) and mu (P), respectively. The Fukui function, a reactivity descriptor, reveals that the metal atoms interact preferentially with nucleophilic adsorbates such as H2S. Here, our study predicts that a high concentration of C and P atoms on the surface reduces the catalytic activity where nucleophilic species are involved. The qualitative agreement between the nucleophilic Fukui function (f (+)) and the adsorption energies indicates that the Ni2P catalyst is, in general, more reactive than Mo2C catalyst. This study may help to improve and optimize the catalytic processes, such as the hydrogenations HDO and HDS, where Mo2C and Ni2P catalysts are involved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Vývoj nových nanoporézních adsorbentů a katalyzátorů</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Biomass Conversion and Biorefinery

ISSN

2190-6815

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

7

Strana od-do

377-383

Kód UT WoS článku

000408697200009

EID výsledku v databázi Scopus

2-s2.0-85028585789