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Structural and electronic properties of Ta2O5 with one formula unit 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 230
作者:  Tong, Yangwu;  Tang, Huimin;  Yang, Yong
收藏  |  浏览/下载：24/0  |  提交时间：2023/11/17
Ta2O5  Structure Search  Elementary Building Block  DFT Calculations  
Activated dissociation of H2 on the Cu(001) surface: The role of quantum tunneling 期刊论文
CHINESE PHYSICS B, 2023, 卷号: 32
作者:  Yu, Xiaofan;  Tong, Yangwu;  Yang, Yong
收藏  |  浏览/下载：21/0  |  提交时间：2023/11/10
H-2  Cu(001)  dissociation  quantum tunneling  density functional theory (DFT)  transfer matrix method  
A spectroscopic approach to identifying the out-of-plane conformations of Ni(II) meso-tetraphenylporphyrin in solution 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2022, 卷号: 1269
作者:  Wang, Shenhao;  Huang, Qing
收藏  |  浏览/下载：54/0  |  提交时间：2022/12/23
NiTPP  Out-of-plane deformations  DFT  Molecular dynamics  Raman spectroscopy  1 H-NMR  
Temperature-dependent Raman spectra of KTaO3 crystal and melt along with its phonon and electronic properties 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2022, 卷号: 365
作者:  Wang, Jian;  You, Jing L.;  Wang, Xu P.;  Wang, Min;  Zhang, Qing L.;  Wan, Song M.;  Lu, Li M.
收藏  |  浏览/下载：50/0  |  提交时间：2022/12/23
Temperature dependence  Microstructure  DFT  Raman spectroscopy  
Unexpected Redispersion Effect of Au Nanoclusters for Enormous Enhancement of Electrocatalytic Stability and Activity 期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2022
作者:  Xiao, Xiang-Yu;  Song, Zong-Yin;  Xie, Huanyu;  Zhao, Yong-Huan;  Chen, Shi-Hua;  Li, Yong-Yu;  Yang, Meng;  Li, Pei-Hua;  Ji, Hengxing;  Huang, Xing-Jiu
收藏  |  浏览/下载：43/0  |  提交时间：2022/12/22
Au  (25) nanoclusters  DFT calculations  the electrocatalytic reduction of Cr(VI)  the sandwich configurations  unexpected redispersion effects  
Synthesis and property investigation of Er-doped Bi-4(Ge0.5Si0.5)(3)O-12 (BGSO): a potential gain medium of C-band laser 期刊论文
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2022, 卷号: 128
作者:  Shao, Yueqin;  Chen, Yuanzhi;  Ma, Zhenzhen;  Zhang, Mingjie;  Xu, Jiayue;  Lu, Junchang;  Li, Zhengkai;  Zhang, Qingli
收藏  |  浏览/下载：58/0  |  提交时间：2022/12/22
Er:Bi-4(Ge0.5Si0.5)(3)O-12  Luminescence  DFT  Broadband  Eye-safe laser  
Enhanced electrochemical sensing performance for trace Hg(II) by high activity of Co3+ on Co3O4-NP/N-RGO surface 期刊论文
ANALYTICA CHIMICA ACTA, 2022, 卷号: 1200
作者:  Xie, Feng;  Song, Zong-Yin;  Yang, Meng;  Duan, Wan-Chun;  Quan, Ying-Nan;  Huang, Xing-Jiu;  Liu, Wen-Qing;  Xie, Pin -Hua
收藏  |  浏览/下载：84/0  |  提交时间：2022/03/28
Electrochemical detection  Hg2+  High sensitivity  DFT calculations  
Enhanced peroxymonosulfate activation by hierarchical porous Fe3O4/Co3S4 nanosheets for efficient elimination of rhodamine B: Mechanisms, degradation pathways and toxicological analysis 期刊论文
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2022, 卷号: 610
作者:  Shi, Xu;  Hong, Peidong;  Huang, Hongqi;  Yang, Dandan;  Zhang, Kaisheng;  He, Junyong;  Li, Yulian;  Wu, Zijian;  Xie, Chao;  Liu, Jinhuai;  Kong, Lingtao
收藏  |  浏览/下载：70/0  |  提交时间：2022/03/28
RhB degradation  Fe3O4/Co3S4  PMS activation  DFT calculation  Toxicity  
Theory-guided oxygen-vacancy for enhancing H2S sensing performance of NiO 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 432
作者:  Li, Ke;  Luo, Yuanyuan;  Liu, Bo;  Wang, Hong;  Gao, Lei;  Duan, Guotao
收藏  |  浏览/下载：74/0  |  提交时间：2022/05/16
Oxygen vacancy  DFT calculations  NiO  Gas sensing  H2S  
Atomic Tuning of Single-Atom Fe-N-C Catalysts with Phosphorus for Robust Electrochemical CO2 Reduction 期刊论文
NANO LETTERS, 2022, 卷号: 22
作者:  Li, Ke;  Zhang, Shengbo;  Zhang, Xiuli;  Liu, Shuang;  Jiang, Haosong;  Jiang, Taoli;  Shen, Chunyue;  Yu, Yi;  Chen, Wei
收藏  |  浏览/下载：69/0  |  提交时间：2022/05/16
CO2RR  single-atom catalyst  Fe-N/P-C  ex-situ XAS  DFT calculations