340701. Computational chemistry
| Title | 340701. Computational chemistry |
|---|---|
| Parent | 3407. Theoretical and computational chemistry |
Latest research outputs
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Theoretical screening of P-block single atoms anchored on g-C3N4 for NO reduction to NH3
Fang, Qingchao, Han, Yun, Kang, Xuxin, Nasir, Md Tarikal, Wijethunge, Dimuthu, Yan, Cheng, O'Mullane, Anthony P., Yin, Hanqing and Du, Aijun. 2026. "Theoretical screening of P-block single atoms anchored on g-C3N4 for NO reduction to NH3." Catalysis Science and Technology. https://doi.org/10.1039/D5CY00800JArticle
Efficient urea electrosynthesis via dual-atom catalysts enabled by strong p-d orbital coupling
Nasir, Md Tarikal, Fang, Qingchao, Han, Yun, Mao, Xin, Wijethunge, Dimuthu, Zhou, Xiuwen, O'Mullane, Anthony P. and Du, Aijun. 2025. "Efficient urea electrosynthesis via dual-atom catalysts enabled by strong p-d orbital coupling." Applied Surface Science. 720 (Part A). https://doi.org/10.1016/j.apsusc.2025.165197Article
Heteronuclear Dual‐Atom Anchored g‐C3N4: p‐d Orbital Coupling Enable Efficient Urea Electrosynthesis from Gaseous Pollutants
Nasir, Md Tarikal, Fang, Qingchao, Mao, Xin, Wijethunge, Dimuthu, Zhou, Xiuwen and Du, Aijun. 2025. "Heteronuclear Dual‐Atom Anchored g‐C3N4: p‐d Orbital Coupling Enable Efficient Urea Electrosynthesis from Gaseous Pollutants." ChemCatChem. https://doi.org/10.1002/cctc.202501449Article
Theoretical study of Cu-IIIA binary alloy catalysts for electrochemical nitrate reduction to ammonia
Fang, Qingchao, Wijethunge, Dimuthu, Han, Yun, Nasir, Md Tarikal, Kang, Xuxin, Yin, Hanqing and Du, Aijun. 2025. "Theoretical study of Cu-IIIA binary alloy catalysts for electrochemical nitrate reduction to ammonia." Physical Chemistry Chemical Physics. 27 (44), pp. 23905-23913. https://doi.org/10.1039/D5CP02488AArticle
Theoretical insights of nitrate reduction to ammonia on partially reduced In2O3 surfaces
Fang, Qingchao, Nasir, Md Tarikal, Wijethunge, Dimuthu, Han, Yun, Kang, Xuxin, Yan, Cheng, O’ Mullane, Anthony P., Yin, Hanqing and Du, Aijun. 2025. "Theoretical insights of nitrate reduction to ammonia on partially reduced In2O3 surfaces." Molecular Catalysis. 577. https://doi.org/10.1016/j.mcat.2025.114991Article
Electrocatalytic Reduction of Nitric Oxide to Ammonia on Defective ZnIn2S4
Nasir, Md Tarikal, Fang, Qingchao, Wijethunge, Dimuthu, Zhou, Xiuwen and Du, Aijun. 2025. "Electrocatalytic Reduction of Nitric Oxide to Ammonia on Defective ZnIn2S4." Advanced Energy and Sustainability Research. https://doi.org/10.1002/aesr.202500152Article
Theoretical Study of InxRuy Alloys for Efficient Electrocatalytic Reduction of Nitrate to Ammonia
Fang, Qingchao, Nasir, Md Tarikal, Wijethunge, Dimuthu, Kang, Xuxin, Han, Yun, Yan, Cheng, O'Mullane, Anthony P., Yin, Hanqing and Du, Aijun. 2024. "Theoretical Study of InxRuy Alloys for Efficient Electrocatalytic Reduction of Nitrate to Ammonia." The Journal of Physical Chemistry C. 129 (1), pp. 214-321. https://doi.org/10.1021/acs.jpcc.4c06598Article