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Transition-metal-doped biphenylene for enhanced CO detection: A high-throughput first-principles study.

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Title: Transition-metal-doped biphenylene for enhanced CO detection: A high-throughput first-principles study.
Authors: Zhang, Jiao1 (AUTHOR), Cui, Li-ying1 (AUTHOR), Xie, Ying1 (AUTHOR), Wang, Zhe1 (AUTHOR), Zhang, Yan-chang1 (AUTHOR), Yang, Lin2 (AUTHOR), Zheng, Bing1 (AUTHOR) zhengbing0106@163.com
Source: Applied Surface Science. Nov2024, Vol. 675, pN.PAG-N.PAG. 1p.
Subjects: Carbon monoxide detectors, Metalwork, Molecular dynamics, Biphenylene, Carbon monoxide
Abstract: [Display omitted] • Equilibrium CO-adsorbed M–BP configurations are identified by employing DFT embedded semi-automated workflow. • Significant densities of state change upon CO adsorption in M–BP confirms its promising potential for CO detection. • Zn-BP2 could be highly sensitive work function-type sensor for high-temperature CO detection. Our study examines the CO detection capabilities of pristine biphenylene (BP) and transition-metal-doped BP (M–BP x , x = 1 or 2), a novel two-dimensional nano-carbon material. Despite BP's potential in toxic gas detection, its low CO adsorption energy (E ads) of 0.134 eV limits its application. Utilizing a combined strategy of high-throughput computational screening and DFT technique, we accurately identified the ground state configurations of CO-adsorbed M–BP x (M = Sc, Ti, Fe, Co, Ni, and Zn) and confirmed M doping significantly boosts BP's CO adsorption ability, with E ads values ranging from 2.809 to 8.206 eV. This improvement is supported by ab initio molecular dynamics simulations and ionic d-p bonding interactions observed in electron localization functions, densities of state (DOS), and bond population analysis. Additionally, CO adsorption induces notable DOS changes in the M–BP x systems, validating the potential of M–BP x as suitable materials for CO detection. Notably, Zn-BP2 show notable work function shift after CO adsorption (0.36 eV), outperforming pristine BP's 0.30 eV shift, and favorable recovery time (8.940 s). These shifts underscore the potential of Zn-BP2 for work function-based high-temperature CO sensor, marking it as a promising material for sensitive CO detection. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:[Display omitted] • Equilibrium CO-adsorbed M–BP configurations are identified by employing DFT embedded semi-automated workflow. • Significant densities of state change upon CO adsorption in M–BP confirms its promising potential for CO detection. • Zn-BP2 could be highly sensitive work function-type sensor for high-temperature CO detection. Our study examines the CO detection capabilities of pristine biphenylene (BP) and transition-metal-doped BP (M–BP x , x = 1 or 2), a novel two-dimensional nano-carbon material. Despite BP's potential in toxic gas detection, its low CO adsorption energy (E ads) of 0.134 eV limits its application. Utilizing a combined strategy of high-throughput computational screening and DFT technique, we accurately identified the ground state configurations of CO-adsorbed M–BP x (M = Sc, Ti, Fe, Co, Ni, and Zn) and confirmed M doping significantly boosts BP's CO adsorption ability, with E ads values ranging from 2.809 to 8.206 eV. This improvement is supported by ab initio molecular dynamics simulations and ionic d-p bonding interactions observed in electron localization functions, densities of state (DOS), and bond population analysis. Additionally, CO adsorption induces notable DOS changes in the M–BP x systems, validating the potential of M–BP x as suitable materials for CO detection. Notably, Zn-BP2 show notable work function shift after CO adsorption (0.36 eV), outperforming pristine BP's 0.30 eV shift, and favorable recovery time (8.940 s). These shifts underscore the potential of Zn-BP2 for work function-based high-temperature CO sensor, marking it as a promising material for sensitive CO detection. [ABSTRACT FROM AUTHOR]
ISSN:01694332
DOI:10.1016/j.apsusc.2024.160935