Optimizing hydrogen evolution reaction: Computational screening of single metal atom impurities in 2D MXene Nb4C3O2

doi:10.1007/s11467-024-1392-9

Front. Phys.

2024, Vol. 19

Issue (5) : 53205 https://doi.org/10.1007/s11467-024-1392-9

Optimizing hydrogen evolution reaction: Computational screening of single metal atom impurities in 2D MXene Nb₄C₃O₂

Željko Šljivančanin(

)

Vinča Institute of Nuclear Sciences - National Institute of the Republic of Serbia, University of Belgrade, P.O. Box 522, RS-11001 Belgrade, Serbia

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Abstract

MXenes, a novel class of 2D transition metal carbides and nitrides, have recently emerged as a promising candidate in the quest for efficient catalysts for the hydrogen evolution reaction. To enhance the performance of 2D MXenes with modest or poor catalytic efficiency, a particularly prosperous strategy involves doping with transition and noble metal atoms. Taking the Nb₄C₃O₂ monolayer as a model, we explore substitutional metallic impurities, which serve as single-atom catalysts embedded within the Nb₄C₃O₂ surface. Our findings demonstrate the ability to finely tune the atomic H binding energy within a 0.6 eV range, showing the potential for precise control in catalytic applications. Across different transition and noble metals, the single atoms integrated into Nb₄C₃O₂ effectively adjust the free energy of H adsorption at nearby O atoms, achieving values comparable to or superior to Pt catalysts. A comprehensive examination of the electronic properties around the impurities reveals a correlation between changes in local reactivity and charge transfer to neighboring O atoms, where H atoms bind.

Keywords hydrogen evolution reaction MXenes DFT single-atom catalysts

Corresponding Author(s): Željko Šljivančanin

About author:

Li Liu and Yanqing Liu contributed equally to this work.

Issue Date: 15 April 2024

Cite this article:

?eljko ?ljivan?anin. Optimizing hydrogen evolution reaction: Computational screening of single metal atom impurities in 2D MXene Nb₄C₃O₂[J]. Front. Phys. , 2024, 19(5): 53205.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-024-1392-9
https://academic.hep.com.cn/fop/EN/Y2024/V19/I5/53205

Fig.1 Top (a) and side (b) view of the atomic structure of substitutional metal impurity in Nb₄C₃O₂. The impurity atoms are depicted as blue spheres. Nb, C, and O atoms are presented as green, light gray, and red spheres. The dz in panel (b) marks impurity displacement out of the surface Nb plane.

Group	Impurity	$E B$ (eV)	dz (?)	Impurity	$E B$ (eV)	dz (?)	Impurity	$E B$ (eV)	dz (?)

IV	Ti	9.60	0.11	Zr	11.02	0.31	Hf	11.73	0.27
V	V	7.92	?0.19	Nb	10.11	0.00	Ta	11.77	0.08
VI	Cr	5.34	?0.06	Mo	7.80	?0.20	W	9.90	?0.18
VII	Mn	4.51	?0.07	Tc	?	?	Re	8.15	?0.28
VIII	Fe	4.98	?0.37	Ru	6.40	?0.31	Os	7.52	?0.33
IX	Co	5.80	?0.68	Rh	5.66	?0.53	Ir	5.79	?0.29
X	Ni	5.05	?0.66	Pd	2.83	?0.44	Pt	4.05	?0.56
XI	Cu	3.09	?0.46	Ag	1.60	2.06	Au	0.35	?0.29
XII	Zn	1.56	1.31	Cd	0.47	1.80	Hg	unstable	?

Tab.1 Binding energies (

E B

) of substitutional metal impurities in Nb₄C₃O₂ monolayer and their displacements (dz) from the surface Nb atomic plane.

Group	Impurity	$Δ G$ (eV)	$Δ Q$ (e)	Impurity	$Δ G$ (eV)	$Δ Q$ (e)	Impurity	$Δ G$ (eV)	$Δ Q$ (e)

IV	Ti	0.14	?0.003	Zr	0.36	0.038	Hf	0.36	0.045
V	V	0.05	?0.030	Nb	0.20	0.000	Ta	0.32	0.016
VI	Cr	?0.01	?0.046	Mo	0.14	?0.034	W	0.17	?0.015
VII	Mn	?0.09	?0.055	Tc	?	?	Re	0.10	?0.041
VIII	Fe	?0.01	?0.089	Ru	?0.11	?0.088	Os	?0.11	?0.062
IX	Co	?0.15	?0.106	Rh	?0.19	?0.125	Ir	?0.17	?0.088
X	Ni	?0.18	?0.107	Pd	?0.07	?0.129	Pt	0.01	?0.136
XI	Cu	0.00	?0.111	Ag	0.13	?0.058	Au	?0.02	?0.139
XII	Zn	0.28	0.014	Cd	0.30	?0.011	Hg	?	?

Tab.2 Free energy of H adsorption (

Δ G

) and the effective charge transfer on an O atom in the vicinity of the impurity (

Δ Q

) at Nb₄C₃O₂ monolayer with substitutional metal impurities.

Fig.2 The top view of the H adsorption geometry at Nb₄C₃O₂ monolayer with Mn impurity. The side view is shown in the inset. Blue and yellow spheres represent Mn and H atoms. The color coding of other atoms is the same as in Fig.1.

Fig.3 The variation in

Δ G

(H) with the Group number of substitutional impurity in Nb₄C₃O₂ monolayer. The points corresponding to Nb (representing the pristine Nb₄C₃O₂) and impurities giving rise to the

| Δ G (H) | ≤ 0.1

eV are labeled.

Fig.4 The correlation between

Δ G

(H) and the 2

p

center of the O atoms where H binds, for Nb₄C₃O₂ monolayer with 3

d

, 4

d

and 5

d

transition and noble metal impurities.

Fig.5 Impurity-induced charge density perturbation

δ ρ

in Nb₄C₃O₂ monolayer with (a) Ta, (b) Cu, and (c) Ir substitutional impurities;

δ ρ

is defined as the difference in the charge densities of the MXene with the impurity and the pristine one; the orange and yellow isocontours are plotted at the values of 0.05 e/?³ and ?0.05 e/?³, respectively. (d) DOS projected on the 2

p

states of an O atom next to the impurity. The color scheme: Nb ? green; O ? red; C ? gray. The impurities atoms are enclosed in orange and yellow isocontoures and thus not visible.

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