Bibliographic Details
| Title: |
Tuning NOx Adsorption‐Desorption on AsP Monolayers via Metal‐d‐Orbital Occupancy: A Pt/Au Comparative Study. |
| Authors: |
Tian, Yingao1 (AUTHOR), Lu, Xinyi2,3 (AUTHOR), Liu, He2,3 (AUTHOR) 373705861@qq.com, Li, Jinying1,3 (AUTHOR) lijinying@jlnu.edu.cn, Yang, Chunwei2,3 (AUTHOR) |
| Source: |
ChemistrySelect. 8/3/2026, Vol. 11 Issue 29, p1-17. 17p. |
| Subject Terms: |
*Gas absorption & adsorption, *Metal analysis, *Adsorption kinetics, *Density functional theory, *Nanostructured materials, *Electronic structure, *Chemical detectors |
| Abstract: |
Using first‑principles DFT, we show that the d‑electron configuration of a single metal adatom determines the NOx capture mode on N‑doped AsP monolayers. Pt (5d9) forms bidentate bonds with NO2, resulting in near‑irreversible adsorption (τ ≈ 149 years at 300 K). Yet it can be regenerated at 450 K. Au (5d10) adopts monodentate coordination, enabling rapid room‑temperature recovery (τ ≈ 4.7 min). Pt‐N‑AsP is thermodynamically more stable (−2.36 eV) than Au–N‑AsP (−1.85 eV), because P forms stronger orbital hybridization with the substrate. N doping further enhances charge transfer and multi‑site interaction. Both systems are highly selective against O2, CO2, SO2, and NH3. This work establishes d‑orbital occupancy as a design rule to switch 2D materials between reversible sensing and irreversible scavenging. [ABSTRACT FROM AUTHOR] |
| Database: |
Academic Search Index |