First-principles prediction of Ni-MoO3 as selective and sensitive sensor for detecting CO over CH4, H2, H2O, NH3, H2S gases

IF 2.3 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY

Physics Letters A Pub Date : 2024-10-12 DOI:10.1016/j.physleta.2024.129981

Yuchen Wang, Qiaobang Xiang, Qi Zhou, Ningbo Liao

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引用次数: 0

Abstract

Developing sensitive gas sensor is essential for preventing carbon monoxide poisoning. Current experiments demonstrated excellent performance of Ni-MoO₃ as gas sensor, however, atomic-scale sensing mechanism that is critical for developing novel gas sensor is not explored. In this study, adsorption and electronic properties of CH₄, H₂, CO, H₂O, NH₃, H₂S gases on Ni-doped MoO₃ are calculated by first-principles. The CO/Ni-MoO₃ system presents the greatest energy of adsorption, the most significant changes in the band gap, and the largest differential charge density, together with the smallest adsorption distance, indicating an intense interaction and chemisorption between CO and Ni-MoO₃. Upon the CO adsorption, density of state for Ni-MoO₃ descends to a lower energy level, and the increasing in DOS near Fermi level results in a substantial alteration in conductivity. It can be deduced that the Ni-MoO₃ system exhibits sensitive and selective detection toward CO gas.

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第一原理预测 Ni-MoO3 可作为选择性灵敏传感器检测 CO 和 CH4、H2、H2O、NH3、H2S 气体

开发灵敏的气体传感器对于预防一氧化碳中毒至关重要。目前的实验表明，Ni-MoO3 作为气体传感器具有优异的性能，然而，对于开发新型气体传感器至关重要的原子尺度传感机制尚未得到探索。本研究通过第一性原理计算了 CH4、H2、CO、H2O、NH3、H2S 气体在掺杂镍的 MoO3 上的吸附和电子特性。CO/Ni-MoO3体系的吸附能量最大、带隙变化最显著、电荷差密度最大、吸附距离最小，表明CO与Ni-MoO3之间存在强烈的相互作用和化学吸附。吸附 CO 后，Ni-MoO3 的状态密度下降到较低的能级，费米级附近 DOS 的增大导致电导率的大幅改变。由此可以推断，Ni-MoO3 系统对一氧化碳气体具有灵敏的选择性探测能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physics Letters A 物理-物理：综合

CiteScore

5.10

自引率

3.80%

发文量

493

审稿时长

30 days

期刊介绍： Physics Letters A offers an exciting publication outlet for novel and frontier physics. It encourages the submission of new research on: condensed matter physics, theoretical physics, nonlinear science, statistical physics, mathematical and computational physics, general and cross-disciplinary physics (including foundations), atomic, molecular and cluster physics, plasma and fluid physics, optical physics, biological physics and nanoscience. No articles on High Energy and Nuclear Physics are published in Physics Letters A. The journal''s high standard and wide dissemination ensures a broad readership amongst the physics community. Rapid publication times and flexible length restrictions give Physics Letters A the edge over other journals in the field.