[1]毛智龙,方志刚*,侯欠欠,等.团簇Co3FeP光谱的预测分析[J].江西师范大学学报(自然科学版),2022,(01):81-86.[doi:10.16357/j.cnki.issn1000-5862.2022.01.11]
 MAO Zhilong,FANG Zhigang*,HOU Qianqian,et al.The Predictive Analysis of Cluster Co3FeP Spectra[J].Journal of Jiangxi Normal University:Natural Science Edition,2022,(01):81-86.[doi:10.16357/j.cnki.issn1000-5862.2022.01.11]
点击复制

团簇Co3FeP光谱的预测分析()
分享到:

《江西师范大学学报》(自然科学版)[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2022年01期
页码:
81-86
栏目:
化学
出版日期:
2022-01-25

文章信息/Info

Title:
The Predictive Analysis of Cluster Co3FeP Spectra
文章编号:
1000-5862(2022)01-0081-06
作者:
毛智龙方志刚*侯欠欠王 倩许 友宋静丽
辽宁科技大学化学工程学院,辽宁 鞍山 114051
Author(s):
MAO ZhilongFANG Zhigang*HOU QianqianWANG QianXU YouSONG Jingli
School of Chemical Engineering,University of Science and Technology Liaoning,Anshan Liaoning 114051,China
关键词:
团簇Co3FeP 密度泛函理论 红外光谱 拉曼光谱
Keywords:
cluster Co3FeP density functional theory infrared spectroscopy Raman spectroscopy
分类号:
O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2022.01.11
文献标志码:
A
摘要:
为了对团簇Co3FeP的光谱进行预测分析,采用密度泛函理论在B3LYP/def2-tzvp的量化水平下,对团簇Co3FeP进行理论研究,获得4种优化构型.从红外光谱图、拉曼光谱图、偶极矩和极化率4个方面对其结构及相关规律进行了深入研究和预测,得出如下研究结论:所有构型均为C1对称,构型1(3)的能量最低; 构型的拉曼活性和红外活性均受其自旋多重度和几何形态的影响; 构型1(1)和2(1)在红外光谱图和拉曼光谱图中的分布趋势相似; 相比于单重态构型而言,构型1(3)在红外光谱图和拉曼光谱图中的最高峰和次高峰分别发生了蓝移和红移.
Abstract:
In order to conduct an in-depth study on the structure of the cluster Co3FeP,density functional theory is used to conduct theoretical research on the cluster Co3FeP at the level of B3LYP/def2-tzvp quantum chemistry,and four optimized configurations are obtained.From the four aspects of infrared spectroscopy,raman spectroscopy,dipole moment and polarizability,the structure and related laws have been studied in depth,and the following research conclusions are drawn that all configurations are C1 symmetric,configuration 1(3) has the lowest energy,both the Raman activity and infrared activity of the configuration are affected by its spin multiplicity and geometry,configurations 1(1) and 2(1) have similar distribution trends in infrared spectroscopy and Raman spectroscopy.Compared to the singlet configuration,the highest peak and the second peak of the configuration 1(3) in the infrared spectrum and the Raman spectrum have a blue shift and a red shift,respectively.

参考文献/References:

[1] ZHANG Qian,TANG Shuihua,SHEN Lieha,et al.Flower-like tungsten-doped Fe-Co phosphides as efficient electrocatalysts for hydrogen evolution reaction [J].Cryst Eng Comm,2021,23(26):4724-4731.
[2] ZHANG Xinyu,WANG Fuli,FU Jiayu,et al.Amorphous-crystalline catalytic interface of CoFeOH/CoFeP with double sites based on ultrafast hydrolysis for hydrogen evolution at high current density [J].Journal of Power Sources,2021,507:230279.
[3] GAO Liang,CHANG Shengming,ZHANG Zhongyi.High-quality CoFeP nanocrystal/N,P dual-doped carbon composite as a novel bifunctional electrocatalyst for rechargeable Zn-air battery [J].ACS Applied Materials and Interfaces,2021,13:22282-22291.
[4] TASLIMI H,SOHI M H,MEHRIZI S,et al.Studies of the effects of addition of P and Cr on microstructure and electrical resistivity of nanocrystalline CoFe thin films [J].Journal of Materials Science:Materials in Electronics,2015,26(5):2962-2968.
[5] WANG Bin,CHEN Yuanfu,WU Qi,et al.A co-coordination strategy to realize janus-type bimetallic phosphide as highly efficient and durable bifunctional catalyst for water splitting [J].Journal of Materials Science & Technology,2021,74:11-20.
[6] LIU Yanfang,LI Yong,WU Qi,et al.Hollow CoP/FeP4 heterostructural nanorods interwoven by CNT as a highly efficient electrocatalyst for oxygen evolution reactions [J].Nanomaterials,2021,11(6):1450.
[7] PENG Zhuo,QIU Xiaoyu,CAI Guangyi,et al.Simultaneous tuning of the cation content and pore structure of cobalt-iron bimetal phosphide to enhance the electrochemical oxygen evolution [J].Journal of Alloys and Compounds,2020,842:155784.
[8] ZHANG Wenqian,LI Yao,ZHOU Lingxi,et al.Ultrathin amorphous CoFeP nanosheets derived from CoFe LDHs by partial phosphating as excellent bifunctional catalysts for overall water splitting [J].Electrochimica Acta,2019,323:134595.
[9] ZHANG Wenxiu,CUI Liang,LIU Jingquan.Recent advances in cobalt-based electrocatalysts for hydrogen and oxygen evolution reactions [J].Journal of Alloys and Compounds,2020,821:153542.
[10] ZHANG Yi,GAO Xiaobin,LYU Lin,et al.Tailoring π-symmetry electrons in cobalt-iron phosphide for highly efficient oxygen evolution [J].Electrochimica Acta,2020,341:136029.
[11] ZHAO Changhao,WEI Fen,LYU Haolin,et al.Fe(III)ions-assisted aniline polymerization strategy to nitrogen-doped carbon-supported bimetallic CoFeP nanospheres as efficient bifunctional electrocatalysts toward overall water splitting [J].Materials,2021,14(6):1473.
[12] EL-REFAEI S M,RUSSO P A,PINNA N.Recent advances in multimetal and doped transition-metal phosphides for the hydrogen evolution reaction at different pH values [J].ACS Applied Materials and Interfaces,2021,13(19):22077-22097.
[13] ZHU Jinglin,WANG Jiong,SHAN Chao,et al Durable activation of peroxymonosulfate mediated by Co-doped mesoporous FePO4 via charge redistribution for atrazine degradation [J].Chemical Engineering Journal,2019,375:122009.
[14] ZHENG Guangping,LU Xi,HAN Zhuo.Synthesis and electro-magneto-mechanical properties of graphene aerogels functionalized with Co-Fe-P amorphous alloys [J].Micromachines,2016,7(7):117.
[15] LI Da,ARACHCHIGE M P,KULIKOWSKI B,et al.Control of composition and size in discrete CoxFe2-xP nanoparticles:consequences for magnetic properties [J].Chemistry of Materials,2016,28(11):3920-3927.
[16] ZHANG Chaoqi,DU Ruifeng,BIENDICHO J J,et al.Tubular CoFeP@CN as a mott-schottky catalyst with multiple adsorption sites for robust lithium-sulfur batteries [J].Advanced Energy Materials,2021,11(24):2100432.
[17] WANG Tanyuan,WANG Chao,JIN Yue,et al.Amorphous Co-Fe-P nanospheres for efficient water oxidation [J].Journal of Materials Chemistry A,2017,5(48):25378-25384.
[18] 徐诗浩,方志刚,韩建铭,等.团簇V3B2成键及磁学性质研究 [J].广西师范大学学报(自然科学版),2017,35(3):89-96.
[19] 秦渝,方志刚,张伟,等.团簇Co3NiB催化析氢活性研究 [J].江西师范大学学报(自然科学版),2020,44(1):56-62.
[20] 李历红,方志刚,赵振宁,等.团簇Ni3CoP电子性质与磁性研究 [J].江西师范大学学报(自然科学版),2019,43(2):160-166.
[21] 张会,朱佳,樊跃华,等.MgO(001)表面负载CrW2O9团簇构型和电子结构的理论研究 [J].江西师范大学学报(自然科学版),2017,41(4):429-437.
[22] 李历红,方志刚,赵振宁,等.团簇Ni3CoP催化析氢活性研究 [J].广西师范大学学报(自然科学版),2019,37(1):165-172.
[23] 秦渝,方志刚,赵璐璐,等.团簇Co3NiB2异构化反应的动力学与热力学研究 [J].江西师范大学学报(自然科学版),2021,45(1):67-74.
[24] FANG Zhigang,HU Hongzhi,GUO Jingxue.Quantum chemical study on geometry and property of cluster Ni4P [J].Chinese Journal of Structural Chemistry,2006,25(1):7-16.

相似文献/References:

[1]周艳红,周丽丽.双碳链体系中自旋过滤效应的第一性原理研究[J].江西师范大学学报(自然科学版),2016,40(06):613.
 ZHOU Yanhong,ZHOU Lili.Spin Filtering Phenomenon in Double Carbon Wires System,First Principles Study[J].Journal of Jiangxi Normal University:Natural Science Edition,2016,40(01):613.
[2]张 会,朱 佳,樊跃华,等.MgO(001)表面负载CrW2O9团簇构型和电子结构的理论研究[J].江西师范大学学报(自然科学版),2017,(04):429.
 ZHANG Hui,ZHU JIA,FAN Yuehua,et al.Theoretical Study on the Geometry and Electronic Structure of CrW2O9 Clusters Supported on the MgO(001)Surface[J].Journal of Jiangxi Normal University:Natural Science Edition,2017,(01):429.
[3]李历红,方志刚*,赵振宁,等.团簇Ni3CoP电子性质与磁性研究[J].江西师范大学学报(自然科学版),2019,(02):160.[doi:10.16357/j.cnki.issn1000-5862.2019.02.08]
 LI Lihong,FANG Zhigang*,ZHAO Zhenning,et al.The Study on the Electronic and Magnetic Properties of Cluster Ni3CoP[J].Journal of Jiangxi Normal University:Natural Science Edition,2019,(01):160.[doi:10.16357/j.cnki.issn1000-5862.2019.02.08]
[4]张荣斌,李 莉,蔡建信,等.尖晶石表面结构与催化性能的研究进展[J].江西师范大学学报(自然科学版),2019,(06):565.[doi:10.16357/j.cnki.issn1000-5862.2019.06.03]
 ZHANG Rongbin,LI Li,CAI Jianxin,et al.The Research Progress on Surface Structure and Catalytic Properties of Spinels[J].Journal of Jiangxi Normal University:Natural Science Edition,2019,(01):565.[doi:10.16357/j.cnki.issn1000-5862.2019.06.03]
[5]秦 渝,方志刚*,张 伟,等.团簇Co3NiB催化析氢活性研究[J].江西师范大学学报(自然科学版),2020,(01):56.[doi:10.16357/j.cnki.issn1000-5862.2020.01.10]
 QIN Yu,FANG Zhigang*,ZHANG Wei,et al.The Study on the Catalytic Properties of Cluster Co3NiB in the Hydrogen Evolution Reaction[J].Journal of Jiangxi Normal University:Natural Science Edition,2020,(01):56.[doi:10.16357/j.cnki.issn1000-5862.2020.01.10]
[6]张洪格,朱 佳*,章永凡.Zn掺杂MoS2的构型、电子结构及电催化析氢性能的理论研究[J].江西师范大学学报(自然科学版),2020,(04):417.[doi:10.16357/j.cnki.issn1000-5862.2020.04.14]
 ZHANG Hongge,ZHU Jia*,ZHANG Yongfan.The Theoretical Study on the Configurations,Electronic Structures and Electrocatalytic Hydrogen Evolution of Zn-Doped MoS2[J].Journal of Jiangxi Normal University:Natural Science Edition,2020,(01):417.[doi:10.16357/j.cnki.issn1000-5862.2020.04.14]
[7]秦 渝,方志刚*,赵璐璐,等.团簇Co3NiB2异构化反应的动力学与热力学研究[J].江西师范大学学报(自然科学版),2021,(01):67.[doi:10.16357/j.cnki.issn1000-5862.2021.01.10]
 QIN Yu,FANG Zhigang*,ZHAO Lulu,et al.The Study on the Dynamics and Thermodynamics of Isomeric Transformation of Cluster Co3NiB2[J].Journal of Jiangxi Normal University:Natural Science Edition,2021,(01):67.[doi:10.16357/j.cnki.issn1000-5862.2021.01.10]
[8]方志刚,许 友,王智瑶,等.基于量子化学的团簇Co4P非晶态合金析氢反应研究[J].江西师范大学学报(自然科学版),2022,(03):221.[doi:10.16357/j.cnki.issn1000-5862.2022.03.01]
 FANG Zhigang,XU You,WANG Zhiyao,et al.The Study on Hydrogen Evolution Reaction of Cluster Co4P Amorphous Alloy Based on Quantum Chemistry[J].Journal of Jiangxi Normal University:Natural Science Edition,2022,(01):221.[doi:10.16357/j.cnki.issn1000-5862.2022.03.01]
[9]柳国洪,彭国强,张栩宾,等.水液相下赖氨酸钙(II)配合物旋光异构的DFT研究[J].江西师范大学学报(自然科学版),2022,(06):558.[doi:10.16357/j.cnki.issn1000-5862.2022.06.02]
 LIU Guohong,PENG Guoqiang,ZHANG Yubin,et al.The Density Function Theoretical Study on the Optical Isomerism of Lysine Ca(II)Complex in Water-Liquid Phase Environment[J].Journal of Jiangxi Normal University:Natural Science Edition,2022,(01):558.[doi:10.16357/j.cnki.issn1000-5862.2022.06.02]
[10]杨 应,黄筱珂,赵丽红*,等.水液相下Phe分子与Na+配合物对映异构的DFT研究[J].江西师范大学学报(自然科学版),2023,(02):154.[doi:10.16357/j.cnki.issn1000.5862.2023.02.06]
 YANG Ying,HUANG Xiaoke,ZHAO Lihong*,et al.The Density Functional Theory Study on Enantiomeric Isomerization of Phenylalanine with Na+ Complex in Aqueous Liquid Phase[J].Journal of Jiangxi Normal University:Natural Science Edition,2023,(01):154.[doi:10.16357/j.cnki.issn1000.5862.2023.02.06]

备注/Memo

备注/Memo:
收稿日期:2021-10-08
基金项目:国家自然科学基金(51634004),国家级大学生创新创业训练计划(202010146009,202010146016,202110146027)和辽宁省大学生创新创业训练计划(202110146030,202110146056,202110146052,202110146055,202110146040,2021101460495)资助项目.
通信作者:方志刚(1964—),男,辽宁鞍山人,教授,博士,博士生导师,主要从事量子化学、物理化学及表面催化研究.E-mail:lnfzg@163.com
更新日期/Last Update: 2022-01-25