姓 名：熊辉辉

性 别：男

学位/职称：博士/副教授

出生年月：1985.02

电子邮箱：xionghui8888@126.com

办公地点：怀文楼224

研究方向：计算材料学与计算凝聚态物理

（1）二维材料的气敏性能；

（2）异质结界面；

（3）高温合金氧化

【出版著作及代表性论文】

发表SCI论文40余篇，代表性的论文如下：

[1] Junhui Li, Yifu Zhang, Gengfeng Deng, Huihui Xiong*, DFT investigation of heteronuclear bimetallic CrMPc (M=Mn, Co) monolayers for sensing VOCs with high selectivity, Journal of Environmental Chemical Engineering, 14 (2026) 121196.

[2] Haojie Huang, Chengcheng Sun, Haihui Zhang, Huihui Xiong*, Tailoring the gas sensing properties of Janus Ga₂SSe monolayers via Co, Ni, Cu doping for the detection of toxic gases: A DFT study, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 738 (2026) 140013.

[3] Chengcheng Sun, Haojie Huang, Haihui Zhang, Liang Yang, Wenhui Li, Lei Gan, Huihui Xiong*, Fe-X (X=C, P, S) atom pair-decorated g-CN monolayers for sensing toxic thermal runaway gases in lithium-ion batteries: A DFT Study, Environmental Research, 286 (2025) 122777.

[4] Yingying Ma, Minjia Yang, Gengfeng Deng, Huihui Xiong*, Theoretical insights into gas-sensitive properties of B, Ga and In doped WS₂ monolayer towards oxygen-containing toxic gases, Applied Surface Science, 670 (2024) 160725.

[5] Yingying Ma, Huihui Xiong*, Jianbo Zhang, Proposals for gas-detection improvement of the FeMPc monolayer towards ethylene and formaldehyde by using bimetallic synergy, Physical Chemistry Chemical Physics, 26 (2024) 12070-12083.

[6] Yingying Ma, Gengfeng Deng, Huihui Xiong*, Density function theory investigation of bimetallic phthalocyanine as a potential sensor and scavenger for nitrogen-containing toxic gases, Journal of Environmental Chemical Engineering, 12 (2024) 113687.

[7] Yingying Ma, Huihui Xiong*, Lei Gan, Gengfeng Deng, Theoretical investigation of FeMnPc, Fe₂Pc, Mn₂Pc monolayers as a potential gas sensors for nitrogenous toxic gases, Surfaces and Interfaces, 45 (2024) 103910.

[8] Jie Zeng, Minjia Yang, Huihui Xiong*, Bin Zhang, Zhifeng Nie, Density functional theory study of rare earth Y, Ce and La-catalyzed oxidation mechanism of Ta(100) and Ta(110) surfaces, Applied Surface Science, 599 (2022) 154061.

[9] Huihui Xiong*, Haihui Zhang, Liyong Chen, Insight into the oxidation mechanism of the intermetallic compound NbAl₃: A first-principles study, Applied Surface Science, 498 (2019) 143858.

[10] Haihui Zhang, Huihui Xiong*, Dezhi Wang, Wanlin Wang, Mechanism of NbC heterogeneous nucleation on TiN in microalloyed steel: A first-principles study, Computational Materials Science, 146 (2018) 126-133.

[11] 熊辉辉. 钢中析出相的界面行为,冶金工业出版社, 2022年10月出版

【主持承担科研项目及经费】

[1] 国家自然科学基金委员会, 地区科学基金项目,类卟啉结构二维双金属酞菁的VOCs气敏性能与调控机制, 2023-01-01 至 2026-12-31，32万，主持，在研；

[2] 江西省自然科学基金项目，高洁净钢中纳米尺度钇基稀土夹杂物演变规律及其细化组织的基础研究, 2018-01-01 至 2020-12-31 ，6万，主持，已结题；

[3] 江西省教育厅项目，微合金钢中碳氮化物析出及其细化组织的第一性原理研究，201901-01 至 2020-12-31 ，3万，主持 ，已结题；