Abstract MoS 2 /WS 2 in‐plane heterojunction is constructed using density functional theory (DFT), and its adsorption properties for different gas molecules (CO, CO 2 , NO 2 , H 2 S, SO 2 , and SO 3 ) are analyzed. Results indicate that the heterojunction exhibits excellent selection toward S‐series gas molecules (H 2 S, SO 2 , and SO 3 ), particularly SO 3 . The adsorption energy is determined to be −3.67 eV. Then, the adsorption properties of the heterojunction are further improved by noble metal (Ag, Au, and Pt) modification. Noble metal atoms alter the surface potential energy of the heterojunction, resulting in stronger adsorption activity. For instance, the binding energies of noble metals in the Ag‐MoS 2 /WS 2 , Au‐MoS 2 /WS 2 , and Pt‐MoS 2 /WS 2 systems are −1.03, −1.04, and −2.76 eV, respectively. Additionally, there has been a significant alteration in their bandgaps. Notably, the bandgap of Pt‐MoS 2 /WS 2 has decreased to 1.42 eV (24.16%), which is the most pronounced change. Then, the charge density difference and density of states of noble metal‐modified MoS 2 /WS 2 heterojunction adsorbed SO 3 are analyzed. The results demonstrate that the adsorption capacity of a noble metal‐modified system for SO 3 is enhanced. Finally, raising the temperature can accelerate gas molecule desorption from the system. Combining all calculation results, Ag‐MoS 2 /WS 2 in‐plane heterojunction can be used as a candidate gas‐sensitive material for detecting SO 3 at room temperature (300 K). The Pt‐MoS 2 /WS 2 in‐plane heterojunction is demonstrated to possess effective adsorbent properties for trapping SO 3 gas molecules at room temperature. This provides a new idea and theoretical basis for gas sensor development.

Kewei Gao

Haixia Chen

Jijun Ding

Mingya Yang

Haiwei Fu

Jianhong Peng

Advanced Theory and Simulations

ADVANCED THEORY AND SIMULATIONS 是一本跨学科的国际英文期刊，发表高质量的科学成果，重点关注理论方法、建模和模拟方法在所有自然科学和医学领域的开发和应用，包括：材料、化学、浓缩物质物理工程、能源生命科学、生物学、医学大气/环境科学、气候科学行星科学、天文学、宇宙学方法开发、数值方法、统计学

Advanced Theory and Simulations is an interdisciplinary international journal that publishes high-quality scientific research. The journal focuses on the development and application of theoretical methods, modeling, and simulation techniques across all fields of natural sciences and medicine. Areas of interest include materials science, chemistry, condensed matter physics, engineering, energy, life sciences, biology, medicine, atmospheric and environmental sciences, climate science, planetary science, astronomy, cosmology, as well as method development, numerical methods, and statistics.

《Advanced Theory and Simulations》是一本跨学科的国际英文期刊，致力于发表高质量的科学研究成果。期刊重点关注理论方法、建模和模拟技术在自然科学和医学各领域的开发与应用，涵盖的领域包括材料科学、化学、凝聚态物理、工程、能源、生命科学、生物学、医学、大气与环境科学、气候科学、行星科学、天文学、宇宙学等。此外，期刊还关注方法开发、数值方法和统计学等相关研究。

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Enhanced Adsorption Properties of Noble Metal Modified MoS₂/WS₂ Heterojunctions

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MULTIDISCIPLINARY SCIENCES	1

Enhanced Adsorption Properties of Noble Metal Modified MoS2/WS2 Heterojunctions

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Enhanced Adsorption Properties of Noble Metal Modified MoS₂/WS₂ Heterojunctions