Scholarlink

Context <p>The monitoring and detection of toxic gases are essential for mitigating public health risks. Therefore, Pd<sub>n</sub> (<i>n</i> = 1–4) clusters-doped boron carbon nitride (BCN) structures were investigated using auxiliary density functional theory (ADFT) calculations as potential CO gas sensors. First, the stability of Pd<sub>n</sub> (<i>n</i> = 1–4) clusters deposited on defective BCN was evaluated. Then, CO adsorption properties on Pd<sub>n</sub> (<i>n</i> = 1–4) clusters-doped BCN structures were calculated. The results show that the interaction energies of the Pd<sub>n</sub> (<i>n</i> = 1–4) clusters on the defective BCN structure were greater than –5&#xa0;eV, indicating good stability of the Pd<sub>n</sub> (<i>n</i> = 1–4) clusters on the defective BCN structure. Moreover, the Pd<sub>n</sub> (<i>n</i> = 1–4) clusters-doped BCN structures exhibited good reactivity for CO detection. Therefore, the investigated Pd<sub>n</sub> (<i>n</i> = 1–4) clusters-doped BCN structures could be promising CO sensors.</p> Methods <p>All electronic structure calculations were carried out using the ADFT&#xa0;implemented in the deMon2k program. For exchange and correlation functional, the revised Perdew-Burke-Ernzerhof exchange–correlation functional was employed. The 18-electron QECP|SD basis set was used for the Pd atoms, while a DZVP-GGA basis set was used for all other atoms (C, N, B, O, and H). All computations utilized the GEN-A2* auxiliary function set. Geometry optimizations were performed using the quasi-Newton method in delocalized internal coordinates.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

CO adsorption properties on Pdn (n = 1–4) clusters-doped boron carbon nitride structures: a DFT study

  • 期刊论文

  • 发表日期：

    2026年7月20日

查看全文
  • P. T. Matadamas-Ortiz,
  • L. Santiago-Silva,
  • M. J. Romellón-Cerino,
  • V. M. Arias-Peregrino,
  • R. Herrera-Rivera,
  • H. Cruz-Martínez

摘要

Context

The monitoring and detection of toxic gases are essential for mitigating public health risks. Therefore, Pdn (n = 1–4) clusters-doped boron carbon nitride (BCN) structures were investigated using auxiliary density functional theory (ADFT) calculations as potential CO gas sensors. First, the stability of Pdn (n = 1–4) clusters deposited on defective BCN was evaluated. Then, CO adsorption properties on Pdn (n = 1–4) clusters-doped BCN structures were calculated. The results show that the interaction energies of the Pdn (n = 1–4) clusters on the defective BCN structure were greater than –5 eV, indicating good stability of the Pdn (n = 1–4) clusters on the defective BCN structure. Moreover, the Pdn (n = 1–4) clusters-doped BCN structures exhibited good reactivity for CO detection. Therefore, the investigated Pdn (n = 1–4) clusters-doped BCN structures could be promising CO sensors.

Methods

All electronic structure calculations were carried out using the ADFT implemented in the deMon2k program. For exchange and correlation functional, the revised Perdew-Burke-Ernzerhof exchange–correlation functional was employed. The 18-electron QECP|SD basis set was used for the Pd atoms, while a DZVP-GGA basis set was used for all other atoms (C, N, B, O, and H). All computations utilized the GEN-A2* auxiliary function set. Geometry optimizations were performed using the quasi-Newton method in delocalized internal coordinates.