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1,586 results on '"Gong, Jinlong"'

4. Accessing complex reconstructed material structures with hybrid global optimization accelerated via on-the-fly machine learning.

Author

Shi, Xiangcheng, Cheng, Dongfang, Zhao, Ran, Zhang, Gong, Wu, Shican, Zhen, Shiyu, Zhao, Zhi-Jian, and Gong, Jinlong

Abstract

The complex reconstructed structure of materials can be revealed by global optimization. This paper describes a hybrid evolutionary algorithm (HEA) that combines differential evolution and genetic algorithms with a multi-tribe framework. An on-the-fly machine learning calculator is adopted to expedite the identification of low-lying structures. With a superior performance to other well-established methods, we further demonstrate its efficacy by optimizing the complex oxidized surface of Pt/Pd/Cu with different facets under (4 × 4) periodicity. The obtained structures are consistent with experimental results and are energetically lower than the previously presented model.

Published
2023

5. Guiding catalytic CO2 reduction to ethanol with copper grain boundaries.

Author

Cheng, Dongfang, Zhang, Gong, Li, Lulu, Shi, Xiangcheng, Zhen, Shiyu, Zhao, Zhi-Jian, and Gong, Jinlong

Abstract

The grain boundaries (GBs) in copper (Cu) electrocatalysts have been suggested as active sites for CO2 electroreduction to ethanol. Nevertheless, the mechanisms are still elusive. Herein, we describe how GBs tune the activity and selectivity for ethanol on two representative Cu-GB models, namely Cu∑3/(111) GB and Cu∑5/(100) GB, using joint first-principles calculations and experiments. The unique geometric structures on the GBs facilitate the adsorption of bidentate intermediates, *COOH and *CHO, which are crucial for CO2 activation and CO protonation. The decreased CO-CHO coupling barriers on the GBs can be rationalized via kinetics analysis. Furthermore, when introducing GBs into Cu (100), the product is selectively switched from ethylene to ethanol, due to the stabilization effect for *CH3CHO and inapposite geometric structure for *O adsorption, which are validated by experimental trends. An overall 12.5 A current and a single-pass conversion of 5.18% for ethanol can be achieved over the synthesized Cu-GB catalyst by scaling up the electrode into a 25 cm2 membrane electrode assembly system.

Published
2023

7. Neural Network Accelerated Investigation of the Dynamic Structure–Performance Relations of Electrochemical CO2 Reduction over SnOx Surfaces

Author

Li, Lulu, Zhao, Zhi-Jian, Zhang, Gong, Cheng, Dongfang, Chang, Xin, Yuan, Xintong, Wang, Tuo, and Gong, Jinlong

Subjects
Macromolecular and Materials Chemistry, Chemical Sciences, Affordable and Clean Energy
Abstract

Heterogeneous catalysts, especially metal oxides, play a curial role in improving energy conversion efficiency and production of valuable chemicals. However, the surface structure at the atomic level and the nature of active sites are still ambiguous due to the dynamism of surface structure and difficulty in structure characterization under electrochemical conditions. This paper describes a strategy of the multiscale simulation to investigate the SnO x reduction process and to build a structure-performance relation of SnO x for CO2 electroreduction. Employing high-dimensional neural network potential accelerated molecular dynamics and stochastic surface walking global optimization, coupled with density functional theory calculations, we propose that SnO2 reduction is accompanied by surface reconstruction and charge density redistribution of active sites. A regulatory factor, the net charge, is identified to predict the adsorption capability for key intermediates on active sites. Systematic electronic analyses reveal the origin of the interaction between the adsorbates and the active sites. These findings uncover the quantitative correlation between electronic structure properties and the catalytic performance of SnO x so that Sn sites with moderate charge could achieve the optimally catalytic performance of the CO2 electroreduction to formate.

Published
2023

10. The effect of specific adsorption of halide ions on electrochemical CO 2 reduction

Author

Yuan, Tenghui, Wang, Tuo, Zhang, Gong, Deng, Wanyu, Cheng, Dongfang, Gao, Hui, Zhao, Jing, Yu, Jia, Zhang, Peng, and Gong, Jinlong

Subjects
Chemical Sciences, Physical Chemistry, Chemical sciences
Abstract

In the electrochemical CO2 reduction reaction (CO2RR), halide ions could impose a significant effect on multi-carbon (C2+) product production for Cu-based catalysts by a combined contribution from various mechanisms. However, the nature of specific adsorption of halide ions remains elusive due to the difficulty in decoupling different effects. This paper describes a facile method to actively immobilize the morphology of Cu-based catalysts during the CO2RR, which makes it possible to reveal the fundamental mechanism of specific adsorption of halide ions. A stable morphology is obtained by pre-reduction in aqueous KX (X = Cl, Br, I) electrolytes followed by conducting the CO2RR using non-buffered and non-specifically adsorbed K2SO4 as the supporting electrolyte, by which the change of local pH and cation concentration is also maintained during the CO2RR. In situ spectroscopy revealed that the specific adsorption of halide ions enhances the adsorption of *CO intermediates, which enables a high selectivity of 84.5% for C2+ products in 1.0 M KI.

Published
2022

18. Selective CO2 electroreduction to methanol via enhanced oxygen bonding

Author

Zhang, Gong, Wang, Tuo, Zhang, Mengmeng, Li, Lulu, Cheng, Dongfang, Zhen, Shiyu, Wang, Yongtao, Qin, Jian, Zhao, Zhi-Jian, and Gong, Jinlong

Subjects
Engineering, Chemical Sciences, Physical Chemistry, Affordable and Clean Energy, Climate Action
Abstract

The reduction of carbon dioxide using electrochemical cells is an appealing technology to store renewable electricity in a chemical form. The preferential adsorption of oxygen over carbon atoms of intermediates could improve the methanol selectivity due to the retention of C-O bond. However, the adsorbent-surface interaction is mainly related to the d states of transition metals in catalysts, thus it is difficult to promote the formation of oxygen-bound intermediates without affecting the carbon affinity. This paper describes the construction of a molybdenum-based metal carbide catalyst that promotes the formation and adsorption of oxygen-bound intermediates, where the sp states in catalyst are enabled to participate in the bonding of intermediates. A high Faradaic efficiency of 80.4% for methanol is achieved at -1.1 V vs. the standard hydrogen electrode.

Published
2022

29. A randomized-controlled trial of ischemia-free liver transplantation for end-stage liver disease

Author

Guo, Zhiyong, Zhao, Qiang, Jia, Zehua, Huang, Changjun, Wang, Dongping, Ju, Weiqiang, Zhang, Jian, Yang, Lu, Huang, Shanzhou, Chen, Maogen, Zhu, Xiaofeng, Hu, Anbin, Ma, Yi, Wu, Linwei, Chen, Yinghua, Han, Ming, Tang, Yunhua, Wang, Guodong, Wang, Linhe, Li, Lifen, Xiong, Wei, Zhang, Zhiheng, Shen, Yuekun, Tang, Zhaoxia, Zhu, Caihui, Chen, Xiaoxiang, Hu, Xiaoguang, Guo, Yiwen, Chen, Honghui, Ma, Yihao, Zhang, Tao, Huang, Shunwei, Zeng, Ping, Lai, Simei, Wang, Tielong, Chen, Zhitao, Gong, Jinlong, Yu, Jia, Sun, Canhui, Li, Chang, Tan, Haiyi, Liu, Yao, Dong, Yuqi, Sun, Chengjun, Liao, Bing, Ren, Jun, Zhou, Zhenhai, Andrea, Schlegel, Björn, Nashan, Cai, Changjie, Gong, Fengqiu, Rong, Jian, Huang, Wenqi, Guan, Xiangdong, Clavien, Pierre-Alain, Stefan, Tullius G., Huang, Jiefu, and He, Xiaoshun

Published
2023
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