Yi Li

Name: 李奕; Yi Li

Organization: Fuzhou University

Department: College of Chemistry

Title: Associate Professor

Chemicals
References

SECM screening of the catalytic activities of AuPd bimetallic patterns fabricated by electrochemical wet-stamping technique

Co-reporter:Mengwei Ye, Yi Li, Juan Wu, Tongyu Su, Jie Zhang, Jing Tang

Journal of Electroanalytical Chemistry 2016 Volume 772() pp:96-102

Publication Date(Web):1 July 2016

DOI:10.1016/j.jelechem.2016.03.007

Electrocatalyst arrays with various AuPd compositions have been deposited onto an indium tin oxide (ITO) surface by an electrochemical wet-stamping (EWETS) technique. Micropatterned high-strength agarose containing different solutions of chloroauric acid and chloropalladic acid has been used to electrodeposit and generate patterns of AuPd nanoparticle arrays on ITO. The compositions of the AuPd catalysts prepared by EWETS have been determined through a combination of energy-dispersive X-ray analysis (EDX) and X-ray diffraction spectroscopy (XRD). Field-emission scanning electron microscopy (FE-SEM) and atomic force microscopy (AFM) have been employed to characterize their morphology. The electrochemical activities of the AuPd alloys for H2O2 and FcMeOH+ reduction reactions have been investigated in both redox-competition and feedback modes by means of scanning electrochemical microscopy (SECM). The results obtained from SECM images were well corroborated by calculated heterogeneous electron transfer (HET) rates for the respective AuPd electrodes, demonstrating that the SECM was applicable for the screening of multicomponent alloy catalysts and determining the optimal composition for electrocatalytic reactions.

Adsorption and dissociation of H2S on monometallic and monolayer bimetallic Ni/Pd(111) surfaces: A first-principles study

Co-reporter:Yi Li, Pan Huang, Dandan Tao, Juan Wu, Mei Qiu, Xin Huang, Kaining Ding, Wenkai Chen, Wenyue Su, Yongfan Zhang

Applied Surface Science 2016 Volume 387() pp:301-307

Publication Date(Web):30 November 2016

DOI:10.1016/j.apsusc.2016.06.121

Highlights

•: For the molecular adsorption, the introducing Ni monolayer on Pd(111) can reduce the binding strength between H₂S and the surface.
•: The decompositions of H₂S molecule on all Ni/Pd(111) surfaces are exothermic, especially for the surfaces that the top layer is composed of Ni atoms.
•: Monolayer Ni-Pd(111) surface may exhibit a good sulfur resistance performance because there is a competition between the desorption and decomposition of H₂S molecule.

Computational design of inorganic nonlinear optical crystals based on a genetic algorithm

Co-reporter:Zhenxing Fang, Jing Lin, Rong Liu, Ping Liu, Yi Li, Xin Huang, Kaining Ding, Lixin Ning and Yongfan Zhang

CrystEngComm 2014 vol. 16(Issue 46) pp:10569-10580

Publication Date(Web):30 Sep 2014

DOI:10.1039/C4CE01606H

Based on the results of density functional theory calculations, a theoretical method to design inorganic nonlinear optical (NLO) crystals for second harmonic generation (SHG) is presented. In this method, a specialized genetic algorithm (GA) is developed to search the stable structures of the inorganic crystal with known compositions and study the noncentrosymmetric stable structures and the second-order nonlinear optical properties by calculating the corresponding SHG coefficients. Unlike normal GA techniques, the main feature of the present method is that the coordination fashions of the building units are introduced to construct the structures of individuals during the GA procedure, which can obviously improve the efficiency and success rate of obtaining the stable structure of the inorganic crystals. As typical examples, two ternary compounds, AgGaS2 and LiAsSe2 crystals are considered, and besides the structures observed experimentally, the geometries and optical performance of other metastable (or more stable) phases have been explored. Our results clearly demonstrate that the present method can provide a feasible way to design and optimize new inorganic NLO crystals.

Coadsorption of CN and O on Cu (1 0 0) surface: A density functional study

Co-reporter:Yi Li, Jian Ming Hu, Yong Fan Zhang, Jun Qian Li

Applied Surface Science 2006 Volume 252(Issue 16) pp:5636-5644

Publication Date(Web):15 June 2006

DOI:10.1016/j.apsusc.2005.07.041

Abstract

The adsorption of cyanide (CN) or oxygen atom, as well as the coadsorption of CN + O on Cu (1 0 0) surface is studied by using density functional theory (DFT) and the cluster model method. Cu₁₄ cluster is used to simulate the surface. Perpendicular and parallel bonding geometries of CN adsorbed on Cu (1 0 0) surface are considered, respectively. The present calculations show that the CN may be absorbed on top and bridge sites by carbon atom of cyanide (C-down), and C-down on top site is the most favorable. The adsorbed C–N stretch frequencies compared with that of the gaseous CN species are all red-shifted, except the C-down on top site. The charge transfer from the surface to the CN species leads to an increase in work function for the Cu surface. The oxygen atom adsorbed on the four-fold hollow site of Cu (1 0 0) is the most favorable, and is consistent with the experimental study. The coadsorption of O at a four-fold hollow site tends to block adsorption of CN at the nearby sites. If O coverage increases, the CN may be adsorbed on the top and bridges sites with the C-down model. The reaction CN + O → OCN on the Cu (1 0 0) is predicted to be exothermic, and formed OCN species may be stably absorbed on the Cu (1 0 0).

A theoretical study on the dissociation of Cl2 on MgO(0 0 1) surface: Prompted by silver atoms supported on surface

Co-reporter:Yi Li, Yongfan Zhang, Liming Wu, Yijun Xu, Wenkai Chen, Junqian Li

Chemical Physics 2006 Volume 328(1–3) pp:236-242

Publication Date(Web):29 September 2006

DOI:10.1016/j.chemphys.2006.07.004

Abstract

By means of density functional theory in conjunction with a periodic slab model, we have investigated the interaction of Cl₂ molecule with Ag atoms supported on the perfect and defect MgO(0 0 1) surfaces. The results indicate that Ag atoms supported on the MgO(0 0 1) surface, especially on the defect MgO(0 0 1) surface with oxygen vacancies, exhibit high reactivity towards the adsorption and dissociation of molecular Cl₂. The minimum energy path discloses that the dissociation process of Cl₂ on Ag/MgO(0 0 1) has no energy barrier. Band structure and charge density analysis further illustrates that the MgO(0 0 1) surface not only serves as the support of Ag atom but also participate in the interaction with Cl₂ molecule; and the obvious charge transfer from the surface to the adsorbate is observed.