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Frontier d-orbital center theory: A mechanism for orbital coupling and reactivity in single-atom catalysts.

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第一作者： Chun,Wu

第一单位： organization=School of Physics, Harbin Institute of Technology, city=Harbin, postcode=150001, country=China.

作者： Chun,Wu ^[1] ; Yanqing,Shen ^[2] ; Xianghui,Meng ^[1] ; Xin,Yang ^[1] ; Xinyu,Wang ^[1] ; Xiangqian,Jiang ^[1] ; Qing,Ai ^[3] ; Yong,Shuai ^[4] ; Zhongxiang,Zhou ^[5]

作者单位： organization=School of Physics, Harbin Institute of Technology, city=Harbin, postcode=150001, country=China. ^[1] organization=School of Physics, Harbin Institute of Technology, city=Harbin, postcode=150001, country=China; organization=Heilongjiang Provincial Key Laboratory of Plasma Physics and Application Technology, city=Harbin, postcode=150001, country=China. Electronic address: shenyanqing2004@163.com. ^[2] organization=School of Energy Science and Engineering, Harbin Institute of Technology, city=Harbin, postcode=150001, country=China. Electronic address: hitaiqing@hit.edu.cn. ^[3] organization=School of Energy Science and Engineering, Harbin Institute of Technology, city=Harbin, postcode=150001, country=China. Electronic address: shuaiyong@hit.edu.cn. ^[4] organization=School of Physics, Harbin Institute of Technology, city=Harbin, postcode=150001, country=China; organization=Heilongjiang Provincial Key Laboratory of Plasma Physics and Application Technology, city=Harbin, postcode=150001, country=China. ^[5]

关键词 DFT calculations Dual-heteroatom coordination Electrocatalytic nitrate reduction reactions Electronic structure modulation,Frontier d-orbital center Single-atom catalysts

DOI 10.1016/j.jcis.2025.139816

PMID 41505865

发布时间 2026-02-07

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