Efficient Catechol Sensing in Newly Synthesized 2D Material Ti₂B MBene: Insights from Density Functional Theory Simulations

Catechol (CC) is extensively utilized in industrial applications and is recognized as a significant health hazard due to its toxicity, which can cause skin and eye irritation, as well as respiratory issues. Consequently, the development of efficient and precise CC detection devices is imperative. MBenes, the boron analogues of MXenes, are exfoliated from the bulk MAB phase (M = transition metal, A = IIIA and IVA group elements). In this study, we have conducted systematic Density Functional Theory-based computational investigations to assess the performance of Ti2B MBene for CC detection. Our findings indicate a reasonable adsorption energy of -2.15 eV for CC on Ti2B in water as a solvent medium to mimic the real environment, leading to a quick recovery time of 886 s. Charge transfer analysis reveals that CC gains a charge of 0.462e, while Ti2B loses the equivalent charge. Orbital analysis shows that charge transfer occurs predominantly between the 3d orbitals of Ti and the 2p orbitals of C in CC. This substantial interaction ensures high sensitivity of Ti2B to CC, as evidenced by a significant change in the work function of 0.304 eV. Furthermore, NCI-RDG analysis was carried out to identify the interaction between Ti2B and catechol, revealing a strong interaction between Ti atoms of Ti2B and C atoms of catechol. Additionally, we have assessed the stability of Ti2B under ambient conditions through ab initio molecular dynamics simulations to evaluate the practical feasibility of the proposed sensor. Based on these investigations, Ti2B emerges as an efficient and promising material for CC detection, and we strongly believe the present work may inspire the experimentalist to fabricate Ti2B-based catechol sensor.