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| 1 | Exploring the initial oxidation of Pt,Pt_(3)Ni,Pt_(3)Au(111)surfaces:a genetic algorithm based global optimization with density functional theory显示文摘Noble metal alloys are one of the most commonly used heterogeneous catalysts.During many reactions,the surface composition and oxidation states of the noble metal alloy particles have been reported to be dynamic.This paper describes a density functional theory study to explore the initial oxidation stages of the Ptbased surfaces,which are widely-used catalysts in various clean energy conversion processes.By applying a genetic algorithm based global optimization,we identified new surface phases at relatively high O coverages,1 ML and 3/2 ML,on Pt and Pt alloy(111)surfaces.The existence of O transforms the metallic surfaces,creating oxide skins with different morphology and composition.Metals with higher reducibility are pulled out to the outmost surface,to bind with O atoms.The lattice constant affects the binding strength of O atoms over certain oxide skins.Moreover,the strain effect plays a crucial role in the formation of oxide overlayers. | Sihang Liu Jie Zong Zhi-Jian Zhao Jinlong Gong | 2020 | Green Chemical Engineering2020，1，1： | 1 |
| 2 | Strategy evaluation and optimization with an artificial society toward a Pareto optimum显示文摘Strategy evaluation and optimization in response to troubling urban issues has become a challenging issue due to increasing social uncertainty,unreliable predictions,and poor decision-making.To address this problem,we propose a universal computational experiment framework with a fine-grained artificial society that is integrated with data-based models.The purpose of the framework is to evaluate the consequences of various combinations of strategies geared towards reaching a Pareto optimum with regards to efficacy versus costs.As an example,by modeling coronavirus disease 2019 mitigation,we show that Pareto frontier nations could achieve better economic growth and more effective epidemic control through the analysis of real-world data.Our work suggests that a nation’s intervention strategy could be optimized based on the measures adopted by Pareto frontier nations through large-scale computational experiments.Our solution has been validated for epidemic control,and it can be generalized to other urban issues as well. | Zhengqiu Zhu Bin Chen Hailiang Chen Sihang Qiu Changjun Fan Yong Zhao Runkang Guo Chuan Ai Zhong Liu Zhiming Zhao Liqun Fang Xin Lu | 2022 | The Innovation2022，3，5： | 1 |
| 3 | Implementation technology of Kirchhoff demigration显示文摘Demigration refers to directly applying a specific imaging technique to a migrated section. It is applied primarily to seismic data mapping. In a previous research study,a time-efficient implementation technology of demigration was expounded. In the present study,the Fast Marching Method( FMM) used for traveltime computation in the isochrone-stack demigration,is developed. Furthermore,other key techniques( such as selection of aperture and antialiasing filtering factor) are analyzed in detail. Besides,the detail implementation method and program flow are given,which is shown their good computational efficiency and high-quality demigration effect. This implementation technique is illustrated with both the V( z) model and Marmousi model. It provides a basic method for implementing demigration in the application of seismic data mapping. | XU Yangyang SUN Jianguo SUN Hui SUN Huiqiu JIANG Panpan ZHAO Sihang | 2015 | Global Geology2015，18，4： | 1 |
| 4 | Highly efficient 1D p-Te/2D n-Bi_(2)Te_(3) heterojunction self-driven broadband photodetector显示文摘Broadband photodetectors with self-driven functions have attracted intensive scientific interest due to their low energy consumption and high optical gain.However,high-performance broadband self-driven photodetectors are still a significant challenge due to the complex fabrication processes,environmental toxicity,high production costs of traditional 3D semiconductor materials and sharply raised contact resistance,severe interfacial recombination of 2D materials and 2D/3D mixed dimension heterojunction.Here,1D p-Te/2D n-Bi_(2)Te_(3) heterojunctions are constructed by the simple and low-cost hydrothermal method.1D p-Te/2D n-Bi_(2)Te_(3) devices are applied in photoelectrochemical(PEC)photodetectors,with their high performance attributed to the good interfacial contacts reducing interface recombination.The device demonstrated a broad wavelength range(365–850 nm)with an Iph/Idark as high as 377.45.The R_(i),D^(*),and external quantum efficiency(EQE)values of the device were as high as 12.07 mA/W,5.87×10^(10) Jones,and 41.05%,respectively,which were significantly better than the performance of the prepared Bi_(2)Te_(3) and Te devices.A comparison of the freshly fabricated device and the device after 30 days showed that 1D p-Te/2D n-Bi_(2)Te_(3) had excellent stability with only 18.08%decay of photocurrent.It is anticipated that this work will provide new emerging material for future design and preparation of a high-performance self-driven broadband photodetector. | Chenchen Zhao Dongbo Wang Jiamu Cao Zhi Zeng Bingke Zhang Jingwen Pan Donghao Liu Sihang Liu Shujie Jiao Tianyuan Chen Gang Liu Xuan Fang Liancheng Zhao Jinzhong Wang | 2024 | Nano Research2024，17，3： | 0 |
| 5 | Predicting the Catalytic Activity of Surface Oxidation Reactions by Ionization Energies显示文摘Developing a descriptor to understand the reactivity of a catalyst is critical in achieving the rational design of heterogeneous catalysts.Ideally,the descriptor should be simple,predictive,as well as applicable to diverse types of reactions.This paper describes the development of a descriptor that could meet such ideal requirements based on its element-specific fundamental property,ionization energy.Our results indicated that ionization energies could be utilized to describe successfully the adsorption energies of oxygen(O*)and hydroxyl(OH*)groups on various materials.Moreover,we constructed a bond formation scheme to parse this phenomenon. | Shenjun Zha Zhi-Jian Zhao Sai Chen Sihang Liu Tao Liu Felix Studt Jinlong Gong | 2020 | CCS Chemistry2020，2，4： | 0 |
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