High-throughput theoretical optimization of the hydrogen evolution reaction on MXenes by transition metal modification

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F18%3A10240008" target="_blank" >RIV/61989100:27740/18:10240008 - isvavai.cz</a>

Result on the web

<a href="https://pubs.rsc.org/en/content/articlelanding/2018/ta/c8ta00173a#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2018/ta/c8ta00173a#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8ta00173a" target="_blank" >10.1039/c8ta00173a</a>

Result language

angličtina

Original language name

High-throughput theoretical optimization of the hydrogen evolution reaction on MXenes by transition metal modification

Original language description

Electrocatalysis has the potential to become a more sustainable approach to generate hydrogen as a clean energy source and chemical feedstock. Finding a stable, eco-friendly, low cost and highly efficient catalyst is one of the prerequisites to realize large-scale industrial electrocatalytic hydrogen production. Two-dimensional metal carbide and nitride (MXene) materials have shown characteristics of promising hydrogen evolution reaction (HER) catalysts, but challenges in terms of both hydrogen adsorption strength and reaction rate still need to be addressed. In addition, previous theoretical studies of MXenes for the HER focus mainly on the thermodynamics (e.g. hydrogen adsorption energy) rather than the kinetics of the reaction (e.g. energy barrier and reaction rate). In this work, we utilize high-throughput computational methods to study both the HER thermodynamics and kinetics of M2XO2 type MXenes and how their HER activity can be enhanced by the modification of different transition metal (TM) adatoms. Compared to the relatively weak HER activity observed for the majority of pristine MXenes, the addition of TM adatoms on the MXene surface is predicted to enhance their HER activity significantly. The presence of TM not only optimizes the Gibbs free energy of hydrogen adsorption (ΔGH) but also reduces the H2 production activation barrier. Intriguingly, we observed a HER mechanism preference switch from Volmer-Heyrovsky observed on pristine MXenes to Volmer-Tafel after modification with TM adatoms. On the basis of in-depth and systematic exploration of the electronic structure and interaction between hydrogen and MXenes, the origin of the mechanism preference switch is linked to the TM-induced electron redistribution on the surface of the MXene. (C) 2018 The Royal Society of Chemistry.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2018

Confidentiality

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

Name of the periodical

Journal of Materials Chemistry A

ISSN

2050-7488

e-ISSN

—

Volume of the periodical

6

Issue of the periodical within the volume

10

Country of publishing house

GB - UNITED KINGDOM

Number of pages

8

Pages from-to

4271-4278

UT code for WoS article

000428847300004

EID of the result in the Scopus database

2-s2.0-85043370979