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Journal Articles

Effect of morphology structures on hydrogen evolution reaction and oxygen evolution reaction performances of Mo₂CO₂ MXene

Mengyue Li, Yuwen Cheng, Cuiping Shao, Yongtao Li

Chin. J. Chem. Phys. 38, 199–211 (2025)

https://doi.org/10.1063/1674-0068/cjcp2401006

Published: April 2025

View articletitled, Effect of morphology structures on hydrogen evolution reaction and oxygen evolution reaction performances of Mo2CO2 MXene

Journal Articles

Single manganese atom anchored on N-doped graphene as a promising catalyst for nitrogen reduction reaction: A first-principles study

Li Xu, Yong Tang, Mengge Cao, Kuan Zhou, Hongbao Li

Chin. J. Chem. Phys. 38, 189–198 (2025)

https://doi.org/10.1063/1674-0068/cjcp2403036

Published: April 2025

View articletitled, Single manganese atom anchored on N-doped graphene as a promising catalyst for nitrogen reduction reaction: A first-principles study

Includes: Supplementary data

Journal Articles

Global diabatic potential energy surfaces for the two lowest states of Li₃

Yingyue Hong, Jiayu Huang, Dong H. Zhang

Chin. J. Chem. Phys. 38, 172–180 (2025)

https://doi.org/10.1063/1674-0068/cjcp2404065

Published: April 2025

View articletitled, Global diabatic potential energy surfaces for the two lowest states of Li3

Journal Articles

Synthesis and electrochemical performance of single-atom catalysts derived from metal-organic frameworks

Yu Zhang, Xiaoxiao Su, Xinmei Du, Lan Wei, Hao Zhang, Ling Jiang

Chin. J. Chem. Phys. 38, 125–139 (2025)

https://doi.org/10.1063/1674-0068/cjcp2410135

Published: April 2025

View articletitled, Synthesis and electrochemical performance of single-atom catalysts derived from metal-organic frameworks

Journal Articles

Preparation of hydrogen species and the associated reduction properties under electrochemical processes on ZnO and Au/ZnO electrodes

Wangyang Li, Lufeng Yuan, Qian Wen, Mengyi Ci, Zhen Zhang

Chin. J. Chem. Phys. 38, 73–80 (2025)

https://doi.org/10.1063/1674-0068/cjcp2404059

Published: February 2025

View articletitled, Preparation of hydrogen species and the associated reduction properties under electrochemical processes on ZnO and Au/ZnO electrodes

Includes: Supplementary data

Journal Articles

Theoretical screening of transition metal single atoms anchored on γ-graphyne as electrocatalysts for nitrogen reduction reaction

Hang Li, Qiang Fu, Zhenyu Li

Chin. J. Chem. Phys. 38, 63–72 (2025)

https://doi.org/10.1063/1674-0068/cjcp2310099

Published: February 2025

View articletitled, Theoretical screening of transition metal single atoms anchored on γ-graphyne as electrocatalysts for nitrogen reduction reaction

Includes: Supplementary data

Journal Articles

Theoretical study on CO₂ hydrogenation on In₂O₃(111) supported single-atom catalysts: Horiuti-polanyi versus non-horiuti-polanyi mechanism

Xiang Li, Gang Fu

Chin. J. Chem. Phys. 38, 54–62 (2025)

https://doi.org/10.1063/1674-0068/cjcp2312125

Published: February 2025

View articletitled, Theoretical study on CO2 hydrogenation on In2O3(111) supported single-atom catalysts: Horiuti-polanyi versus non-horiuti-polanyi mechanism

Journal Articles

Facet-dependent growth of Pd particles on polar surfaces of ZnO

Shanshan Mo, Xiaolin Tan, Qingqing Wang, Dan Wang, Xiang Shao

Chin. J. Chem. Phys. 38, 45–53 (2025)

https://doi.org/10.1063/1674-0068/cjcp2404061

Published: February 2025

View articletitled, Facet-dependent growth of Pd particles on polar surfaces of ZnO

Journal Articles

Mechanistic study of initial quenching process in photocatalytic α-keto acids radical acylation: A general strategy for enhancing quantum efficiency

Zhicong Lin, Jialu Li, Chenli Chen, Linan Zhou, Jialong Jie, Hongmei Su

Chin. J. Chem. Phys. 37, 878–892 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407098

Published: December 2024

View articletitled, Mechanistic study of initial quenching process in photocatalytic α-keto acids radical acylation: A general strategy for enhancing quantum efficiency

Journal Articles

Methane activation by closed-shell tantalum sulfide anions TaS₃⁻

Qian Li, Xiao-Xiao Liu, Qing-Yu Liu, Sheng-Gui He

Chin. J. Chem. Phys. 37, 823–830 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407094

Published: December 2024

View articletitled, Methane activation by closed-shell tantalum sulfide anions TaS3−

Journal Articles

Theoretical investigation on reaction mechanism and kinetics of m-xylene bicyclic peroxy radical with HO₂

Zhenli Yang, Xiaofeng Tang, Dongdong Shu, Yinfeng Yang, Xiaoxiao Lin, Weijun Zhang

Chin. J. Chem. Phys. 37, 831–839 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407101

Published: December 2024

View articletitled, Theoretical investigation on reaction mechanism and kinetics of m-xylene bicyclic peroxy radical with HO2

Includes: Supplementary data

Journal Articles

Surface chemistry and photochemistry of cyclohexane on rutile TiO₂(110)

Wenyuan Wang, Longxia Wu, Cong Fu, Hong Xu, Zongfang Wu, Weixin Huang

Chin. J. Chem. Phys. 37, 614–618 (2024)

https://doi.org/10.1063/1674-0068/cjcp2305045

Published: October 2024

View articletitled, Surface chemistry and photochemistry of cyclohexane on rutile TiO2(110)

Journal Articles

Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C₂N-supported single atom catalysts

Chongchong Li, Li Sheng, Yanan Zhou, Wenhua Zhang

Chin. J. Chem. Phys. 37, 662–670 (2024)

https://doi.org/10.1063/1674-0068/cjcp2305048

Published: October 2024

View articletitled, Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C2N-supported single atom catalysts

Includes: Supplementary data

Journal Articles

Theoretical insights into oxygen reduction reaction on Au-based single-atom alloy cluster catalysts

Yixuan Pu, Jin-Xun Liu

Chin. J. Chem. Phys. 37, 573–581 (2024)

https://doi.org/10.1063/1674-0068/cjcp2405078

Published: October 2024

View articletitled, Theoretical insights into oxygen reduction reaction on Au-based single-atom alloy cluster catalysts

Includes: Supplementary data

Journal Articles

First-principles insights into Pt_n/ZnO(0001) catalyst: Regulation of metal-support interaction through surface polarity

Yue-Tong Sun, Ju-Fang Zheng, Ya-Hao Wang, Xiao-Shun Zhou, Qiang Wan

Chin. J. Chem. Phys. 37, 582–590 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407089

Published: October 2024

View articletitled, First-principles insights into Ptn/ZnO(0001) catalyst: Regulation of metal-support interaction through surface polarity

Includes: Supplementary data

Journal Articles

Insights into reduction of CO₂ to CO catalyzed by pyramidal-4Ni clusters supported on doped CeO₂(111)

Ruimin Qin, Shenyu Shen, Boyang Li, Tingyi Zhu, Tiantian Wu, Shujiang Ding, Yaqiong Su

Chin. J. Chem. Phys. 37, 591–598 (2024)

https://doi.org/10.1063/1674-0068/cjcp2407097

Published: October 2024

View articletitled, Insights into reduction of CO2 to CO catalyzed by pyramidal-4Ni clusters supported on doped CeO2(111)

Includes: Supplementary data

Journal Articles

Oxygen reduction reaction activity of Fe-based dual-atom catalysts with different local configurations via graph neural representation

Xueqian Xia, Zengying Ma, Yucheng Huang

Chin. J. Chem. Phys. 37, 599–604 (2024)

https://doi.org/10.1063/1674-0068/cjcp2408114

Published: October 2024

View articletitled, Oxygen reduction reaction activity of Fe-based dual-atom catalysts with different local configurations via graph neural representation

Includes: Supplementary data

Journal Articles

Exploration of earth-abundant transition metals (Fe, Co, Ni) doped on W₁₈O₄₉ system as electrocatalysts for urea productiont

Kaile Li, Changyan Zhu, Xiaohui Yao, Ao Yang, Yunjie Chu, Mengxue Wang, Yun Geng, Zhongmin Su, Min Zhang

Chin. J. Chem. Phys. 37, 605–613 (2024)

https://doi.org/10.1063/1674-0068/cjcp2408118

Published: October 2024

View articletitled, Exploration of earth-abundant transition metals (Fe, Co, Ni) doped on W18O49 system as electrocatalysts for urea productiont

Includes: Supplementary data

Journal Articles

Modulation of electronic states in bimetallic-doped nitrogen-carbon based nanoparticles for enhanced oxygen reduction kinetics

Chen Gong, Chenyu Yang, Wanlin Zhou, Hui Su, Qinghua Liu

Chin. J. Chem. Phys. 37, 513–521 (2024)

https://doi.org/10.1063/1674-0068/cjcp2304033

Published: August 2024

View articletitled, Modulation of electronic states in bimetallic-doped nitrogen-carbon based nanoparticles for enhanced oxygen reduction kinetics

Includes: Supplementary data

Journal Articles

Enhanced photocatalytic performance of anatase TiO₂ by deposition-precipitation treatment

Mengqi Wan, Qian Wen, Mengyi Ci, Wangyang Li, Zhen Zhang

Chin. J. Chem. Phys. 37, 531–538 (2024)

https://doi.org/10.1063/1674-0068/cjcp2305055

Published: August 2024

View articletitled, Enhanced photocatalytic performance of anatase TiO2 by deposition-precipitation treatment

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Effect of morphology structures on hydrogen evolution reaction and oxygen evolution reaction performances of Mo₂CO₂ MXene

Single manganese atom anchored on N-doped graphene as a promising catalyst for nitrogen reduction reaction: A first-principles study

Global diabatic potential energy surfaces for the two lowest states of Li₃

Synthesis and electrochemical performance of single-atom catalysts derived from metal-organic frameworks

Preparation of hydrogen species and the associated reduction properties under electrochemical processes on ZnO and Au/ZnO electrodes

Theoretical screening of transition metal single atoms anchored on γ-graphyne as electrocatalysts for nitrogen reduction reaction

Theoretical study on CO₂ hydrogenation on In₂O₃(111) supported single-atom catalysts: Horiuti-polanyi versus non-horiuti-polanyi mechanism

Facet-dependent growth of Pd particles on polar surfaces of ZnO

Mechanistic study of initial quenching process in photocatalytic α-keto acids radical acylation: A general strategy for enhancing quantum efficiency

Methane activation by closed-shell tantalum sulfide anions TaS₃⁻

Theoretical investigation on reaction mechanism and kinetics of m-xylene bicyclic peroxy radical with HO₂

Surface chemistry and photochemistry of cyclohexane on rutile TiO₂(110)

Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C₂N-supported single atom catalysts

Theoretical insights into oxygen reduction reaction on Au-based single-atom alloy cluster catalysts

First-principles insights into Pt_n/ZnO(0001) catalyst: Regulation of metal-support interaction through surface polarity

Insights into reduction of CO₂ to CO catalyzed by pyramidal-4Ni clusters supported on doped CeO₂(111)

Oxygen reduction reaction activity of Fe-based dual-atom catalysts with different local configurations via graph neural representation

Exploration of earth-abundant transition metals (Fe, Co, Ni) doped on W₁₈O₄₉ system as electrocatalysts for urea productiont

Modulation of electronic states in bimetallic-doped nitrogen-carbon based nanoparticles for enhanced oxygen reduction kinetics

Enhanced photocatalytic performance of anatase TiO₂ by deposition-precipitation treatment

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