Theoretical insights into intermetallic compound surfaces in hydrogen-involving catalytic reactions
Abstract
Intermetallic compounds, long regarded primarily from a metallurgical perspective, are now rapidly emerging as a versatile class of catalytic materials. Their well-ordered atomic structure and distinctive electronic structures -compared to those of their constituent elements -endow them with unique advantages, particularly in terms of stability and selectivity. However, the rational design of intermetallic catalysts remains highly challenging. In this review, we focus on theoretical approaches, namely the modeling of these materials and their catalytic properties, primarily using density functional theory, with an outlook toward emerging machine learning methods. Special attention is given to hydrogenation reactions, which are central to sustainable chemical processes. Finally, general trends are discussed and future perspectives are outlined.
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BibTeX
@article{tsaturyan2026theoretical,
title = {{Theoretical insights into intermetallic compound surfaces in hydrogen-involving catalytic reactions}},
author = {Arshak A Tsaturyan and Florian Brix and Dmytro Kandaskalov and Émilie Gaudry},
journal = {Surface Science Reports},
year = {2026},
month = oct,
doi = {10.1016/j.surfrep.2026.100697},
url = {https://hal.science/hal-05841176v1},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Theoretical insights into intermetallic compound surfaces in hydrogen-involving catalytic reactions
AU - Arshak A Tsaturyan
AU - Florian Brix
AU - Dmytro Kandaskalov
AU - Émilie Gaudry
PY - 2026
DA - 2026/10/27
JO - Surface Science Reports
DO - 10.1016/j.surfrep.2026.100697
UR - https://hal.science/hal-05841176v1
AB - Intermetallic compounds, long regarded primarily from a metallurgical perspective, are now rapidly emerging as a versatile class of catalytic materials. Their well-ordered atomic structure and distinctive electronic structures -compared to those of their constituent elements -endow them with unique advantages, particularly in terms of stability and selectivity. However, the rational design of intermetallic catalysts remains highly challenging. In this review, we focus on theoretical approaches, namely the modeling of these materials and their catalytic properties, primarily using density functional theory, with an outlook toward emerging machine learning methods. Special attention is given to hydrogenation reactions, which are central to sustainable chemical processes. Finally, general trends are discussed and future perspectives are outlined.
SN - 0167-5729
ER -