First-Principles Study on the Adsorption of SO2 and CO on ReS2 Surface

doi:10.16553/j.cnki.issn1000-985x.20241030.001

Abstract

Abstract: Using first-principles calculations based on density functional theory, we investigated the adsorption characteristics of SO₂ and CO molecules on ReS₂ material. Our study reveals the following key findings: compared to CO, SO₂ exhibits stronger interactions with ReS₂, resulting in a more compact adsorption geometry and higher adsorption energy. Differential charge density calculations further elucidate the electron transfer process from the ReS₂ surface to SO₂ molecules. This enhanced electronic density rearrangement at the adsorption interface provides a microscopic explanation for the high sensitivity of SO₂ detection. ReS₂ exhibits rapid desorption capabilities for SO₂ and CO at room temperature, making it a suitable sensing material for ambient SO₂ and CO detection. In summary, ReS₂ possesses the potential for use as a gas sensor and adsorbent material, facilitating the design of novel, high-performance technologies for gas pollution detection.

Key words: ReS₂, toxic gas, adsorption, gas detection, first-principle, sensor

CLC Number:

O472

MO Qiuyan, ZHANG Song, JING Tao, WU Jiayin. First-Principles Study on the Adsorption of SO₂ and CO on ReS₂ Surface[J]. Journal of Synthetic Crystals, 2025, 54(1): 107-114.

References

[1] HASHIM D A, ALWAN A M, JAWAD M F. Influence of Ag NPs on silicon nanocolumns NH₃ gas sensors[J]. Journal of the Electrochemical Society, 2018, 165(14): B773-B778.
[2] SUN Y J, SUEMATSU K, WATANABE K, et al. Determination of effective oxygen adsorption species for CO sensing based on electric properties of indium oxide[J]. Journal of the Electrochemical Society, 2018, 165(7): B275-B280.
[3] SUEMATSU K, WATANABE K, YUASA M, et al. Effect of ambient oxygen partial pressure on the hydrogen response of SnO₂ semiconductor gas sensors[J]. Journal of the Electrochemical Society, 2019, 166(8): B618-B622.
[4] ESPID E, ADELI B, TAGHIPOUR F. Enhanced gas sensing performance of photo-activated, Pt-decorated, single-crystal ZnO nanowires[J]. Journal of the Electrochemical Society, 2019, 166(5): H3223-H3230.
[5] DUN M H, TAN J F, TAN W H, et al. CdS quantum dots supported by ultrathin porous nanosheets assembled into hollowed-out Co₃O₄ microspheres: a room-temperature H₂S gas sensor with ultra-fast response and recovery[J]. Sensors and Actuators B: Chemical, 2019, 298: 126839.
[6] DEY A. Semiconductor metal oxide gas sensors: a review[J]. Materials Science and Engineering: B, 2018, 229: 206-217.
[7] LIANG Y, WU C, JIANG S T, et al. Field comparison of electrochemical gas sensor data correction algorithms for ambient air measurements[J]. Sensors and Actuators B: Chemical, 2021, 327: 128897.
[8] BOGUE R. Detecting gases with light: a review of optical gas sensor technologies[J]. Sensor Review, 2015, 35(2): 133-140.
[9] RITTER T, ZOSEL J, GUTH U. Solid electrolyte gas sensors based on mixed potential principle—a review[J]. Sensors and Actuators B: Chemical, 2023, 382: 133508.
[10] HAN J S, YANG L M, YANG L X, et al. PtRu nanoalloys loaded on graphene and TiO₂ nanotubes co-modified Ti wire as an active and stable methanol oxidation electrocatalyst[J]. International Journal of Hydrogen Energy, 2018, 43(15): 7338-7346.
[11] NOVOSELOV K S, GEIM A K, MOROZOV S V, et al. Electric field effect in atomically thin carbon films[J]. Science, 2004, 306(5696): 666-669.
[12] XIAO Z, WU W, WU X W, et al. Adsorption of NO₂ on monolayer MoS₂ doped with Fe, Co, and Ni, Cu: a computational investigation[J]. Chemical Physics Letters, 2020, 755: 137768.
[13] POORNIMADEVI C, PREFERENCIAL KALA C, THIRUVADIGAL D J. Tuning the electronic properties of WS₂ monolayer by doping transition metals: dft Approach[J]. Materials Science in Semiconductor Processing, 2023, 157: 107339.
[14] ALI A, ZHANG J M, MUHAMMAD I, et al. First-principles investigation on electronic structure, magnetic states and optical properties of Mn-doped SnS₂ monolayer via strain engineering[J]. Physica E: Low-Dimensional Systems and Nanostructures, 2021, 134: 114842.
[15] TANWAR P, PALIWAL U, JOSHI K B, et al. First-principles study of structural, electronic and vibrational properties of bulk and monolayer TiS₂[J]. Journal of Physics and Chemistry of Solids, 2023, 179: 111382.
[16] TIAN Y, SUN A, GE Z Z, et al. Strain tunable electronic states of MoSe₂ monolayer[J]. Chemical Physics Letters, 2021, 765: 138286.
[17] QIU P L, QIN Y X, BAI Y N, et al. Gas selectivity regulation of monolayer SnS by introducing nonmetallic dopants: a combined theoretical and experimental investigation[J]. Applied Surface Science, 2021, 570: 151155.
[18] HUNG C H, JIANG Y C, LEI S Y, et al. Small gas adsorption on 2D material SnSe: a first-principles study[J]. Journal of Physics D Applied Physics, 2023, 56(39): 395302.
[19] PENG R C, ZENG W, ZHOU Q. Adsorption and gas sensing of dissolved gases in transformer oil onto Ru₃-modified SnS₂: a DFT study[J]. Applied Surface Science, 2023, 615: 156445.
[20] NI J M, YANG Z W, SHEN Y, et al. Volatile organic compounds gas molecule adsorption on Fe-MoS₂ monolayer: the first-principles study[J]. Chemical Physics Letters, 2023, 813: 140298.
[21] CORBET C M, MCCLELLAN C, RAI A, et al. Field effect transistors with current saturation and voltage gain in ultrathin ReS₂[J]. ACS Nano, 2015, 9(1): 363-370.
[22] TONGAY S, SAHIN H, KO C, et al. Monolayer behaviour in bulk ReS₂ due to electronic and vibrational decoupling[J]. Nature Communications, 2014, 5: 3252.
[23] ZENG J W, NIU Y, GONG Y L, et al. All-dry transferred ReS₂ nanosheets for ultrasensitive room-temperature NO₂ sensing under visible light illumination[J]. ACS Sensors, 2020, 5(10): 3172-3181.
[24] ADEPU V, BOKKA N, MATTELA V, et al. A highly electropositive ReS₂ based ultra-sensitive flexible humidity sensor for multifunctional applications[J]. New Journal of Chemistry, 2021, 45(13): 5855-5862.
[25] ZHOU Q, LUO S F, XUE W, et al. Highly selective nitrogen dioxide gas sensing of ReS₂ nanosheets: a first-principles study[J]. Applied Surface Science, 2023, 609: 155388.
[26] WANG J C, HE J J, OMOLOLU ODUNMBAKU G, et al. Regulating the electronic structure of ReS₂ by Mo doping for electrocatalysis and lithium storage[J]. Chemical Engineering Journal, 2021, 414: 128811.
[27] OBODO K O, OUMA C N M, OBODO J T, et al. Influence of transition metal doping on the electronic and optical properties of ReS₂ and ReSe₂ monolayers[J]. Physical Chemistry Chemical Physics, 2017, 19(29): 19050-19057.
[28] LAI F L, CHEN N, YE X B, et al. Refining energy levels in ReS₂ nanosheets by low-valent transition-metal doping for dual-boosted electrochemical ammonia/hydrogen production[J]. Advanced Functional Materials, 2020, 30(11): 1907376.
[29] KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, Condensed Matter, 1996, 54(16): 11169-11186.
[30] KRESSE G, FURTHMÜLLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J]. Computational Materials Science, 1996, 6(1): 15-50.
[31] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[32] GRIMME S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction[J]. Journal of Computational Chemistry, 2006, 27(15): 1787-1799.
[33] LIN Y C, KOMSA H P, YEH C H, et al. Single-layer ReS₂: two-dimensional semiconductor with tunable In-plane anisotropy[J]. ACS Nano, 2015, 9(11): 11249-11257.
[34] OBODO K O, OUMA C N M, GEBREYESUS G, et al. DFT+U studies of the electronic and optical properties of ReS₂ mono-layer doped with lanthanide atoms[J]. Materials Research Express, 2019, 6(10): 106307.
[35] GUTIÉRREZ-LEZAMA I, REDDY B A, UBRIG N, et al. Electroluminescence from indirect band gap semiconductor ReS₂[J]. 2D Materials, 2016, 3(4): 045016.

First-Principles Study on the Adsorption of SO₂ and CO on ReS₂ Surface

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	LI Xiangyu, HAN Hua, WANG Yang, YAO Xiayuan. Design of THz Metamaterial Sensors Insensitive to Incidence Angle and Polarization [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2025, 54(1): 59-68.
[2]	ZHANG Ningning, YU Haitao, LIU Yanyan, XUE Dan. Electronic Structure and Optical Property of 4d Transition Metal Doped Monolayer WS₂ [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2025, 54(1): 77-84.
[3]	WANG Yunjie, HE Zhihao, DING Jiafu, SU Xin. Influence of Cations on the Structural Framework and the Origin of Birefringence in X₂(PO₄)₂ (X=Ba, Pb) and XPO₄ (X=Y, Bi) [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2025, 54(1): 85-94.
[4]	DING Jiafu, HE Zhihao, WANG Yunjie, SU Xin. First-Principles Study on the Regulation of Optical Properties of Gallium, Indium, and Thallium Phosphates Through Sulfur Substitution [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2025, 54(1): 95-106.
[5]	WANG Xinying, QIAO Decong, PAN Huibin, GAO Xia, LU Jiufu. Cd(Ⅱ)-Based Fluorescent Sensing Organic Framework Constructed by Mixed Ligands and Its Performance [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2025, 54(1): 126-132.
[6]	ZHENG Quan, LIU Xuechao, WANG Hao, ZHU Xinfeng, PAN Xiuhong, CHEN Kun, DENG Weijie, TANG Meibo, XU Hao, WU Honghui, JIN Min. Effect of Aluminum Doping on the Crystal Structure and Properties of Indium Selenide Crystals [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(9): 1528-1535.
[7]	JIAO Sihui, WU Hongping, YU Hongwei. CsBa₂ScB₈O₁₆: the First Rare-Earth Borate Simultaneously Containing Zero-Dimensional [B₃O₆] Units and One-Dimensional B—O Chains [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(9): 1550-1559.
[8]	MO Qiuyan, OU Manlin, ZHANG Song, JING Tao, WU Jiayin. First-Principles Study on the Effect of VI Group Elements Modification on the Electronic Properties of Two-Dimensional AlN [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(9): 1620-1628.
[9]	SUN Liang, ZHANG Yu, WANG Qun. Electronic Structure and Magnetic Properties of the Bulk and (001) Surface of Heusler Alloy Mn₂LiGe [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(8): 1378-1385.
[10]	LIU Xiaoying, HUANG Haishen, SUN Li, PAN Mengmei, SHANG Zhenzhen. First-Principles Study on the Electronic and Magnetic Properties of MXene 2D Material CrVCF₂ [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(8): 1386-1393.
[11]	LENG Haoning, SUN Xiaoxiao, LIU Fengju, ZHAO Xiangmin. First-Principles Study on Phase Transition Behavior of LiVO₃ under High Pressure [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1222-1230.
[12]	LI Lihua, ZHOU Longjie, LIU Shuo, WANG Hang, HUANG Jinliang. First-Principles Study on Electronic Structure and Optical Properties of SnO₂ (110)/FAPbBrI₂ (001) Interface [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1239-1248.
[13]	HE Zhihao, GOU Jie, WANG Yunjie, QI Yajie, DING Jiafu, ZHANG Bo, ZHAO Xingsheng, PEI Yizhen, HOU Shuyu, SU Xin. First-Principles Study on Electronic Structure and Optical Properties of Zn-Doped Boron Nitride [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1249-1256.
[14]	LI Yuqi, XU Ying, LIANG Shiming. Research Progress of Indium Oxide-Based Gas Sensitive Materials [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(6): 930-946.
[15]	WANG Leilei, YIN Zhenhua, ZHANG Yunke, LIU Lei, CHEN Ming. First-Principles Study of Lead-Free Quaternary Thioiodides with Outstanding Optoelectronic Properties for Solar Cells [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(5): 803-809.