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Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0001)
Author: Zhang, Xiaohui; Ren, Lu; Zhang, Dongyang; Si, Jiajia
Journal: SURFACE SCIENCE. 2023; Vol. 730, Issue , pp. -. DOI: 10.1016/j.susc.2022.122235
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High-throughput theoretical optimization of the selective reduction reaction of NO with NH3 on metal-organic frameworks
Author: Li, Ziqi; Dong, Ruilin; Liu, Xiaopeng; Lin, Chao; Li, Yiyao; Feng, Xiang; Seh, Zhi Wei; Zhang, Qianfan
Journal: SURFACE SCIENCE. 2023; Vol. 730, Issue , pp. -. DOI: 10.1016/j.susc.2022.122238
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Axial O-ligand induced high ORR activity over Mo and N codoped graphene: A computational mechanism study
Author: Zhang, Xilin; Feng, Shihao; Shi, Runchuan; Ma, Zhongjun; Yang, Zongxian
Journal: SURFACE SCIENCE. 2023; Vol. 727, Issue , pp. -. DOI: 10.1016/j.susc.2022.122193
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Atomic structures and electronic properties of molecular oxygen adsorption on In0.19Ga0.81As(100) surface: Ab-initio study combined with XPS/UPS analysis
Author: Zhang, Kaimin; Zhang, Yijun; Li, Shan; Li, Shiman; Wang, Ziheng; Shi, Feng; Jiao, Gangcheng; Guo, Xin; Feng, Cheng
Journal: SURFACE SCIENCE. 2023; Vol. 727, Issue , pp. -. DOI: 10.1016/j.susc.2022.122189
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Radical-promoted room-temperature terminal alkyne activation on Au (111)
Author: Zhang, Hexu; Song, Chenchen; Lyu, Yuanhao; Cheng, Peng; Chen, Lan; Zhang, Cui; Meng, Sheng; Wu, Kehui; Zhang, Yi-Qi
Journal: SURFACE SCIENCE. 2023; Vol. 727, Issue , pp. -. DOI: 10.1016/j.susc.2022.122180
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Adsorption and dissociation of Cl2 on CuO(111) surface with first-principles study
Author: Yao, Xiaofei; Deng, Pan; Yu, Qingchun; Yu, Weijin; Chen, Xiumin
Journal: SURFACE SCIENCE. 2023; Vol. 727, Issue , pp. -. DOI: 10.1016/j.susc.2022.122192
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Properties and self-adsorptions for ZrC low-index surfaces: A first-principles study
Author: Yang, Guanlin; Zhou, Yulu; Tao, Xiaoma; Xiong, Meiling; Ouyang, Yifang
Journal: SURFACE SCIENCE. 2023; Vol. 727, Issue , pp. -. DOI: 10.1016/j.susc.2022.122188
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Cohesion properties and hydrogen permeation at PdCu/TiAl interface
Author: Liu, L. C.; Zhou, S. F.; Gong, H. R.
Journal: SURFACE SCIENCE. 2023; Vol. 727, Issue , pp. -. DOI: 10.1016/j.susc.2022.122190