Abstract：
:Using first-principles calculations, we investigated the changes in the lattice structure, electronic structures and catalytic performance for CO2 reduction reaction (CO2RR) of stanene under applied strain. Our calculations showed that the initial buckled honeycomb structure of free-standing stanene becomes increasingly flat upon the increase of tensile strain. Stanene remains its gapless semiconductor characteristic within the strain range of -2% and 2%, beyond which a semiconductor-to-metal transition occurs. Under strain, the adsorption of CO is weakened, which can facilitate the desorption of product CO, enabling a strained stanene to be a better catalyst for CO2RR to CO than strain-free stanene. In particular, the stanene with 4% strain may give rise to the best performance because of the weakest CO adsorption (Eadsorp= -0.15 eV). The adsorption of intermediate product COOH on stanene is tunable with strain. We also evaluated the overall catalytic performance of the strained stanene based on the adsorption of CO and COOH and the selectivity against HER. If the reduction of COOH is governed by adsorption of the intermediate, a 10% strain may give a stronger COOH adsorption, weaker CO adsorption and better selectivity against HER, leading to an enhanced catalytic performance for CO2RR to CO. On the other hand, if the reduction of COOH is governed by desorption, a tensile strain higher than 4% may result in an enhanced catalytic performance. Our study here suggests that strain-tuned stanene might serve as an optimal electrocatalyst for CO2RR to CO with a high activity and selectivity.
journal_name
Chemospherejournal_title
Chemosphereauthors
Yang J,Johnson Goh KE,Yu ZG,Wong RE,Zhang YWdoi
10.1016/j.chemosphere.2020.129317subject
Has Abstractpub_date
2020-12-15 00:00:00pages
129317eissn
0045-6535issn
1879-1298pii
S0045-6535(20)33514-1journal_volume
268pub_type
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