Substitution of nickel in Mg2Ni and its hydride with elements from groups XIII and XIV: An ab initio study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F21%3A00541845" target="_blank" >RIV/68081723:_____/21:00541845 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0360319921004730?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0360319921004730?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ijhydene.2021.02.011" target="_blank" >10.1016/j.ijhydene.2021.02.011</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Substitution of nickel in Mg2Ni and its hydride with elements from groups XIII and XIV: An ab initio study

Popis výsledku v původním jazyce

We have performed ab initio calculations with equilibrium supercells of the Mg2Ni compound and its hydride Mg2NiH4 doped with elements X = Al, Ga, In, Si, Ge and Sn. Two concentrations of X in both structures have been set: (1) every 16th, and (2) every fourth Ni atom has been substituted by X. Total energy calculations yielded the Mg2NiH4 hydrogen absorption enthalpy ΔHabs according to the chemical reaction Mg2Ni + 2H2 → Mg2NiH4. Reduction of the hydrogen absorption enthalpy was reported for both concentrations of X. When doping the Mg2NiH4 hydride with X = In in a low concentration (1), the value of hydrogen desorption enthalpy decreases from 68.22 to 55.96 kJ(mol H2)−1. Doping with X = In in a high concentration (2) further decreases the hydrogen desorption enthalpy to 5.50 kJ(mol H2)−1. Further, the electronic structure of Mg2(Ni–In)H4 hydride with a low In concentration indicates weaker Ni–H bonds in comparison with the pristine Mg2NiH4. Attraction between H and In atoms induced enhanced bonding between Mg and H atoms compared to the pristine Mg2NiH4.

Název v anglickém jazyce

Substitution of nickel in Mg2Ni and its hydride with elements from groups XIII and XIV: An ab initio study

Popis výsledku anglicky

We have performed ab initio calculations with equilibrium supercells of the Mg2Ni compound and its hydride Mg2NiH4 doped with elements X = Al, Ga, In, Si, Ge and Sn. Two concentrations of X in both structures have been set: (1) every 16th, and (2) every fourth Ni atom has been substituted by X. Total energy calculations yielded the Mg2NiH4 hydrogen absorption enthalpy ΔHabs according to the chemical reaction Mg2Ni + 2H2 → Mg2NiH4. Reduction of the hydrogen absorption enthalpy was reported for both concentrations of X. When doping the Mg2NiH4 hydride with X = In in a low concentration (1), the value of hydrogen desorption enthalpy decreases from 68.22 to 55.96 kJ(mol H2)−1. Doping with X = In in a high concentration (2) further decreases the hydrogen desorption enthalpy to 5.50 kJ(mol H2)−1. Further, the electronic structure of Mg2(Ni–In)H4 hydride with a low In concentration indicates weaker Ni–H bonds in comparison with the pristine Mg2NiH4. Attraction between H and In atoms induced enhanced bonding between Mg and H atoms compared to the pristine Mg2NiH4.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

International Journal of Hydrogen Energy

ISSN

0360-3199

e-ISSN

1879-3487

Svazek periodika

46

Číslo periodika v rámci svazku

29

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

15691-15701

Kód UT WoS článku

000641020600017

EID výsledku v databázi Scopus

2-s2.0-85101668131