A First-principles Study of the Adsorption of Chloroform on Graphene Decorated by Pdn(n=1—3) Atoms/Clusters
FAN Qingqing1, AN Libao1,*, CHANG Chunrui2, ZHANG Zhiming3, JIA Xiaotong4
1 College of Mechanical Engineering, North China University of Science and Technology, Tangshan 063210, Hebei, China 2 College of Sciences, North China University of Science and Technology, Tangshan 063210, Hebei, China 3 College of Materials Science and Engineering, North China University of Science and Technology, Tangshan 063210, Hebei, China 4 School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
Abstract: The adsorption behavior of chloroform (CHCl3) molecules on the surface of graphene decorated by Pdn(n=1—3) atoms/clusters was stu-died in this paper by using the first-principles based on density functional theory. It has been found that there exists only physical adsorption between CHCl3 molecules and pristine graphene (PG), and decorating PG with Pd atoms/clusters can improve the adsorption performance of graphene and lead to stable chemical adsorption between CHCl3 and Pdn(n=1—3) decorated graphene (PG-Pdn(n=1—3)). Among the three adsorption systems of PG-Pdn(n=1—3), the calculation of adsorption energy shows that the graphene decorated by the Pd3 cluster has the best adsorption effect on CHCl3. Charge transfer analysis indicates that CHCl3 transfers a large amount of charge to PG-Pd3. The calculation of charge density confirms the formation of stable chemical adsorption between CHCl3 and PG-Pd3. After CHCl3 is adsorbed on the surface of PG-Pd3, the density of states of the p orbital of the Cl atom effectively overlaps with the s orbital of the Pd atom. Frontier orbital analysis also shows a decrease of the energy gap and an increase of the electrical conductivity of PG-Pd3 after CHCl3 adsorption. Therefore, graphene decorated by Pd3 clusters can be used as a sensing material for the detection of chloroform molecules.
通讯作者: *安立宝,华北理工大学机械工程学院教授。密歇根理工大学机械工程与工程力学专业博士毕业。主要从事碳纳米功能材料及其复合材料制备、性能与应用研究。发表论文150余篇,包括Materials Chemistry and Physics、Materials Letters、Applied Physics Letters、Journal of Physical Chemistry C、Colloids and Surfaces A、Electrochimica Acta、Journal of Materials Processing Technology、《高等学校化学学报》《复合材料学报》《中国有色金属学报》《材料导报》等期刊。lan@ncst.edu.cn
范青青, 安立宝, 常春蕊, 张志明, 贾晓彤. 石墨烯负载Pdn(n=1—3)原子/团簇吸附三氯甲烷分子的第一性原理研究[J]. 材料导报, 2023, 37(21): 22050174-6.
FAN Qingqing, AN Libao, CHANG Chunrui, ZHANG Zhiming, JIA Xiaotong. A First-principles Study of the Adsorption of Chloroform on Graphene Decorated by Pdn(n=1—3) Atoms/Clusters. Materials Reports, 2023, 37(21): 22050174-6.
1 Saravanan S, Nagarajan V, Srivastava A, et al. International Journal of Environmental Analytical Chemistry, 2019, 101, 1697. 2 Tian Y L, Hua H L, Yue W W, et al. Modern Physics Letters B, 2017, 31, 1750335. 3 Xu L, Yao X, Khan A, et al. ChemCatChem, 2016, 8, 1739. 4 Ammar H Y, Badran H M, Umar A, et al. Coatings, 2019, 9, 769. 5 Jia X, Zhang H, Zhang Z, et al. Superlattices and Microstructures, 2019, 134, 106235. 6 Wang C, Fang Y, Duan H, et al. Solid State Communications, 2021, 337, 114436. 7 Xie Y, Cao S, Wu X, et al. Materials Reports, 2021, 35(18), 18035 (in Chinese). 解忧, 曹松, 吴秀, 等. 材料导报, 2021, 35(18), 18035. 8 Zhang Y, An L, Fan Q, et al. The Chinese Journal of Nonferrous Metals, 2022, 32(1), 139 (in Chinese). 张炎, 安立宝, 范青青, 等. 中国有色金属学报, 2022, 32(1), 139. 9 Wang H, Chen H, Wang H, et al. Materials Reports, 2019, 33(22), 3695 (in Chinese). 王会权, 陈惠, 王后, 等. 材料导报, 2019, 33(22), 3695. 10 Kunaseth M, Mudchimo T, Namuangruk S, et al. Applied Surface Science, 2016, 367, 552. 11 Sen D, Thapa R, Chattopadhyay K K. International Journal of Hydrogen Energy, 2012, 38, 3041. 12 Nasresfahani S, Safaiee R, Sheikhi M H. Surface Science, 2017, 662, 93. 13 Ma L, Zhang J M, Xu K W, et al. Applied Surface Science, 2015, 343, 121. 14 Sennik E, Soysal U, Ozturk Z Z. Sensors and Actuators B: Chemical, 2014, 199, 424. 15 Perdew J P, Burke K, Ernzerhof M. Physical Review Letters, 1996, 77, 3865. 16 Mandeep, Sharma L, Kakkar R. Computational and Theoretical Chemistry, 2018, 1142, 88. 17 Jia T T, Lu C H, Ding K N, et al. Computational and Theoretical Che-mistry, 2013, 1020, 91. 18 Hosseini S M, Ghiaci M, Farrokhpour H. Materials Research Express, 2019, 6, 105079. 19 Omar S, Palomar J, Gomez-Sainero L M, et al. Journal of Physical Chemistry C, 2011, 115, 14180. 20 Jia X, An L, Chen T. Adsorption-Journal of the International Adsorption Society, 2020, 26, 587. 21 An L, Jia X, Liu Y. Adsorption-Journal of the International Adsorption Society, 2019, 25, 217. 22 Adjizian J J, De Marco P, Suarez-Martinez I, et al. Chemical Physics Letters, 2013, 571, 44. 23 López-Corral I, Germán E, Juan A, et al. International Journal of Hydrogen Energy, 2012, 37, 6653. 24 Cabria I, Lopez M J, Alonso J A. Physical Review B, 2010, 81, 035403. 25 Montejo-Alvaro F, Rojas-Chavez H, Roman-Doval R, et al. Solid State Sciences, 2019, 93, 55. 26 Rego C R C, Tereshchuk P, Oliveira L N, et al. Physical Review B, 2017, 95, 235422. 27 Del Castillo R M, Sansores L E. European Physical Journal B, 2015, 88, 248. 28 Zhang X, Huang R, Gui Y, et al. Sensors, 2016, 16, 1830. 29 Tian Y L, Ren J F, Yue W W, et al. Chemical Physics Letters, 2017, 685, 344. 30 Rad A S, Abedini E. Applied Surface Science, 2016, 360, 1041. 31 Sun M, Chang C, Zhang Z, et al. Chemical Journal of Chinese Universities, 2019, 40(1), 11 (in Chinese). 孙蒙蒙, 常春蕊, 张志明, 等. 高等学校化学学报, 2019, 40(1), 11. 32 Jia X, Zhang H, Zhang Z, et al. Materials Chemistry and Physics, 2020, 249, 123114. 33 Demir S, Fellah M F. Applied Surface Science, 2020, 504, 144141. 34 Rezaei-Sameti M, Zarei P. Adsorption-Journal of the International Adsorption Society, 2018, 24, 757. 35 Cui H, Zhang X, Chen D, et al. Journal of Fluorine Chemistry, 2018, 211, 148.
渝公网安备50019002502923号 版权所有：《材料导报》编辑部
2023, Vol. 37 
