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| 1 | A periodic DFT study on adsorption of small molecules(CH4,CO,H2O,H2S,NH3)on the WO3(001) surface-supported Au显示文摘Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001)surface.We have also compared the adsorption energy of five different gas molecules on the WO3(001)surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001)surface,the order of the surface adsorption energy is CO>H2S>CH4>H2O>NH3.And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001)surface.We also calculated the five different gases on the Au-doped WO3(001)surface.The order of adsorption energy was found to be different from the previous calculation:CO>CH4>H2S>H2O>NH3.These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption. | Long Lin Jingtao Huang Weiyang Yu Chaozheng He Hualong Tao Yonghao Xu Linghao Zhu Pengtao Wang Zhanying Zhang | 2020 | Communications in Theoretical Physics2020，72，3： | 1 |
| 2 | Photoinduced small electron polarons generation and recombination in hematite显示文摘Polarons generally affect adversely the photochemical and photophysical properties of transition metal oxides.However,the excited-state dynamics of polarons are not fully established to date and thus require an atomistic understanding.We focus onα-Fe_(2)O_(3)with photoexcitation,electron injection,and heterovalent doping as the small polaron models,and conduct simulations of ab initio adiabatic molecular dynamics(AIMD)and nonadiabatic molecular dynamics(NA-MD).The elaborately designed AIMD simulations show that localization of electron at a single Fe site is an adiabatic and ultrafast process within sub-15 fs.Fe_(2)O_(3)doping with an electron or a Si and Ti dopant forms a localized electron polaron while photoexcitation forms localized electron and hole polarons simultaneously,leading to diverse electron–hole recombination dynamics.NA-MD simulations demonstrate that recombination of an electron polaron created by doping with a delocalized hole at the valence band maximum ofα-Fe_(2)O_(3)takes place around 5 ps,while recombination between a pair of small electron and hole polarons in photoexcited Fe_(2)O_(3)delays to about 110 ps owing to weak NA coupling and fast decoherence process.The ultrafast formation of small electron polarons inα-Fe_(2)O_(3)impedes the accumulation of delocalized holes in the valence band that directly participate in water oxidation at photoanodes.The detrimental effect can be partially circumvented in photoexcited Fe_(2)O_(3)for slowing electron–hole recombination despite polarons may retain low charge mobility.These findings provide a fundamental understanding of the excited-state dynamics of small electron polaron inα-Fe_(2)O_(3)and may help design efficient transition metal oxides photoanodes. | Cheng Cheng Yonghao Zhu Zhaohui Zhou Run Long Wei-Hai Fang | 2022 | npj Computational Materials2022，，1： | 1 |
| 3 | Example-based web page recoloring method显示文摘1 Introduction The user interface(UI)is very important for a software product,and a well-designed UI will attract users and make a good impression.It has been shown that color plays an important role in invoking emotional reactions[1],influencing usability[2],forming first impressions[3],and affecting the energy cost of the UI[4].Generating satisfying color schemes has high requirements for experience,aesthetic,and creative inspiration of designers[5]. | Yonghao Long Zhihao Zang Xiangping Chen Fan Zhou Xiaonan Luo | 2020 | Frontiers of Computer Science2020，14，5： | 0 |
| 4 | Surface Oxidation and Subsurface Microstructure Evolution of Alloy 690TT Induced by Partial Slip Fretting Corrosion in High-Temperature Pure Water显示文摘The surface oxidation and subsurface microstructure evolution of Alloy 690 TT can occur during partial slip fretting corrosion in high-temperature pure water.Detailed characterization methods such as laser scanning confocal microscopy,scanning electron microscopy,electron probe micro-analyzer,and transmission electron microscopy were used to reveal the related mechanism.The results showed that Cr_(2)O_(3) oxides together with a small number of spinel oxides were formed in sticking region since a small quantity of high-temperature water could pass through the gaps between the asperities to oxidize the materials.Widespread distribution of oxides in microslip region consisted of(Ni,Fe)Cr_(2)O_(4),because Ni^(2+)and Fe^(2+) ions could react with Cr_(2)O_(3) to generate a small amount of non-stoichiometric spinel oxides.The oxides around micropitting in microslip region consisted of double-layer structure.The outermost layer contained(Fe,Cr)-rich oxides due to the effect of fretting leading to mechanical mixing between Cr_(2)O_(3) and(Ni,Fe)(Fe,Cr)_(2)O_(4).The inner layer consisted of(Fe,Ni)-rich oxides owing to the consumption of Cr_(2)O_(3) by the reaction with Ni^(2+)and Fe^(2+) ions.The reciprocating motion of oxide particles in microslip region resulted in the stress-strain supporting the recrystallization for the formation and development of a tribologically transformed structure in subsurface and plowing effect by fretting in surface. | Long Xin Yongming Han Ligong Ling Yonghao Lu Tetsuo Shoji | 2021 | Acta Metallurgica Sinica(English Letters)2021，34，4： | 0 |
| 5 | Expert consensus on the diagnosis and treatment of severe and critical coronavirus disease 2019(COVID-19)显示文摘Introduction Coronavirus disease 2019(COVID-19),a disease caused by severe acute respiratory syndrome-coronavirus-2(SARS-CoV-2),is highly contagious[1]and has developed into a global pan-demic.Up to July 1,2022,COVID-19 has affected>200 coun-tries and regions across the globe and caused 545,226,550 con-firmed cases and 6334,728 deaths,[2]seriously compromising human life,public properties. | You Shang Jianfeng Wu Jinglun Liu Yun Long Jianfeng Xie Dong Zhang Bo Hu Yuan Zong Xuelian Liao Xiuling Shang Renyu Ding Kai Kang Jiao Liu Aijun Pan Yonghao Xu Changsong Wang Qianghong Xu Xijing Zhang Jicheng Zhang Ling Liu Jiancheng Zhang Yi Yang Kaijiang Yu Xiangdong Guan Dechang Chen Chinese Society of Critical Care Medicine,Chinese Medical Association | 2022 | Journal of Intensive Medicine2022，2，4： | 0 |
| 6 | A data-driven approach for recommending UI element layout显示文摘Dear editor,Smartphones and tablets with rich graphical user interfaces(GUI)are becoming increasingly popular.GUI design plays an important role in offering a smooth user experience.The complexity of the apps often depends on the user interface(UI)[1]with minor data processing or data processing delegates to the backend component. | Yonghao LONG Xiangping CHEN Yuting XIE | 2020 | Science China(Information Sciences)2020，63，9： | 0 |
| 7 | Expert consensus on the diagnosis and treatment of severe and critical coronavirus disease 2019显示文摘This consensus focuses on severe and critical coronavi-rus disease 2019(COVID-19)mainly based on the consideration that mortality of severe and critical cases is higher than mild and mo derate cases of COVID-19.Severe patients usually developed dyspnea and/or hypoxemia in a short period of time,and in some cases progressively developed respiratory failure,septic shock,coagulation disorders,and multi-organ dysfunction. | You Shang Jianfeng Wu Jinglun Liu Yun Long Jianfeng Xie Dong Zhang Bo Hu Yuan Zong Xuelian Liao Xiuling Shang Renyu Ding Kai Kang Jiao Liu Ajun Pan Yonghao Xu Changsong Wang Qianghong Xu Xjing Zhang Jicheng Zhang Ling Liu Jiancheng Zhang Yi Yang Kajiang Yu Xiangdong Guan Dechang Chen Chinese Society of Critical Care Medicine Chinese Medical Association | 2022 | Chinese Medical Journal2022，135，16： | 0 |
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