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

Area of Science:

• Materials Science
• Nanotechnology
• Chemical Sensing

Background:

• Toxic gas monitoring is crucial for public health.
• Boron carbon nitride (BCN) is a promising material for sensor applications.
• Palladium (Pd) clusters can enhance material properties for gas detection.

Purpose of the Study:

• To investigate the stability and CO adsorption properties of Pd$_{n}$ (n=1-4) clusters doped on defective BCN structures.
• To evaluate the potential of these doped BCN structures as carbon monoxide (CO) gas sensors.

Main Methods:

• Auxiliary Density Functional Theory (ADFT) calculations were employed.
• Calculations utilized the deMon2k program with revised Perdew-Burke-Ernzerhof functional.
• Specific basis sets (18-electron QECP|SD for Pd, DZVP-GGA for others) and auxiliary function sets (GEN-A2*) were used.

Main Results:

• Pd$_{n}$ (n=1-4) clusters exhibited strong interaction energies (> -5 eV) with defective BCN, indicating high stability.
• The Pd$_{n}$-doped BCN structures demonstrated significant reactivity towards CO adsorption.
• Calculated adsorption properties suggest suitability for CO gas sensing.

Conclusions:

• The Pd$_{n}$ (n=1-4) clusters-doped BCN structures are stable and suitable for CO gas sensing.
• These materials show potential as effective and reliable CO gas sensors.
• Further research into these doped BCN structures could lead to advanced toxic gas detection technologies.