First-Principles Investigation of Ammonia Adsorption and N-H Activation on W-B Nanoclusters
Abstract
Tungsten-boride nanoclusters are nanoscale systems of potential catalytic interest, but their structural stability and reactivity remain poorly understood. We combine evolutionary structure prediction with density functional theory to investigate WmBn nanoclusters containing up to 43 atoms. The calculated stability descriptors reveal a strongly non-monotonic landscape, with several compositions locally favoured relative to neighbouring stoichiometries within the explored isolated-cluster model. Molecular NH3 adsorption was examined at W-top and accessible B-top sites, with adsorption energies ranging from −1.78 to −0.54 eV on W sites and from −1.54 to +0.62 eV on B sites. H adsorption at W-top and B-top sites spans −1.47 to +0.67 eV, indicating pronounced composition- and site-dependence. CI-NEB calculations show that the first N-H bond-cleavage barrier is strongly pathway-dependent. These results characterize the initial activation of NH3 on W-B nanoclusters and provide an atomistic basis for further investigation of the complete ammonia-decomposition mechanism.
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BibTeX
@misc{iosimovska2026firstprinciples,
title = {{First-Principles Investigation of Ammonia Adsorption and N-H Activation on W-B Nanoclusters}},
author = {Anastasiia V. Iosimovska and Mikhail M. Lukanov and Christian Tantardini and Alexander S. Novikov and Viktor S. Baidyshev and Alexander G. Kvashnin},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2606.22395},
eprint = {2606.22395},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.22395},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - First-Principles Investigation of Ammonia Adsorption and N-H Activation on W-B Nanoclusters
AU - Anastasiia V. Iosimovska
AU - Mikhail M. Lukanov
AU - Christian Tantardini
AU - Alexander S. Novikov
AU - Viktor S. Baidyshev
AU - Alexander G. Kvashnin
PY - 2026
DA - 2026/10/10
PB - arXiv
DO - 10.48550/arxiv.2606.22395
UR - https://arxiv.org/abs/2606.22395
AB - Tungsten-boride nanoclusters are nanoscale systems of potential catalytic interest, but their structural stability and reactivity remain poorly understood. We combine evolutionary structure prediction with density functional theory to investigate W_mB_n nanoclusters containing up to 43 atoms. The calculated stability descriptors reveal a strongly non-monotonic landscape, with several compositions locally favoured relative to neighbouring stoichiometries within the explored isolated-cluster model. Molecular NH_3 adsorption was examined at W-top and accessible B-top sites, with adsorption energies ranging from −1.78 to −0.54 eV on W sites and from −1.54 to +0.62 eV on B sites. H adsorption at W-top and B-top sites spans −1.47 to +0.67 eV, indicating pronounced composition- and site-dependence. CI-NEB calculations show that the first N-H bond-cleavage barrier is strongly pathway-dependent. These results characterize the initial activation of NH_3 on W-B nanoclusters and provide an atomistic basis for further investigation of the complete ammonia-decomposition mechanism.
ER -