刘雨露，新葡萄8883官网，新葡萄8883官网环境工程系，副教授
【研究方向】：
1．大气污染问题微观尺度研究，如：基于密度泛函理论，结合VASP、CP2K、ASE等软件从热催化和电催化方向计算模拟温室气体CO2催化还原、氮氧化物还原及硫氧化物氧化等过程。
2．环境催化材料设计，如：设计具有双重功能不同构型的CO催化氧化合金体系。
3.机器学习势的训练，如：利用以原子为中心的神经网络（ANN）搭建模型，训练势能，预测相应体系的总能和力，并结合盆地-跃迁（basin-hopping）理论，预测出该体系全局最低能量及结构，大大减少了找寻该体系最稳定结构的时间。
【主要经历】：
2023/12-至今，新葡萄8883官网，新葡萄8883官网，副教授
2019/01-2023/12，新葡萄8883官网，新葡萄8883官网，讲师
2016/09-2018/03，美国德克萨斯州大学奥斯汀分校，联合培养博士
2012/9-2018/12，四川大学环境工程硕博
【科研项目】：
1.大气环境模拟与污染控制——四川省高校重点实验室, KFKT-ZD-202202,钾掺杂非贵双金属铜基催化剂协同催化氧化CO和VOCs的抗水机制研究, 2023/01-2024/12,主持。
2.西南油气田分公司天然气研究院，2023H677，中低温二氧化硫催化吸附剂分析表征，2023/08-2024/04，主持。
3.新葡萄8883官网，KYTZ202013，合金催化剂催化氧化CO的反应机理研究，2020/09-2023/09,主持。
4.国家自然科学基金委员会,面上项目, 51878424,晶面/缺陷调控羟基自由基生成增强卤氧化铋光催化矿化NOx分子机制, 2019/01-2022/12,参加。
5.韦尔奇基金（Welch foundation）, F-1841, Design of Materials for Energy Conversion and Storage, 2017/06-2020/05,参加。
6.美国能源部基金，DE-FG02-13ER16428, A Combined Experimental and Computational Approach to Understanding and Optimizing Nanoparticle/Support Interactions for Electrocatalysis, 2016/09-2019/09，参加。
7.国家自然科学基金，51508356，炭材料空位、氮掺杂和受限空间协同催化氧化SO2机理研究, 2016/01-2018/12，参加。
【发表论文】：
(1).Yulu Liu*, Fan Jiang, Chenghua Xu, Huangmei Chen, Yong Zhao. Synergistic enhancement of SO2removal via oxygen-containing functional groups and Cu-Fe bimetallic composite on carbon material surfaces: Experimental assessment and DFT analysis[J]. Chemical Engineering Science, 2025, 306: 121211.
(2).Xiaodong Liao,Yulu Liu*, Zongshe Liu, Qisong Liu, Wanglai Cen, Rui Fan, Long Li, Jing Shao, Yuxiao Shi. Comparative study of pre- and post-Cu modified calcium-based desulfurizers: Experimental and theoretical insights into adsorption vs. catalysis[J]. Journal of Environmental Chemical Engineering, 2024, 12(6):114762.
(3).Yiting Yang,Yulu Liu, Shengyu Liu*, Yong Zhao, Qiang Zhang, Lin Su, Ziyi Chen, Mengting Zhao. Experimental and theoretical investigation of amine-modified biomass-derived activated carbon for CO2capture: The effects of carbon chain length and types of amine[J]. Chemical Engineering Science, 2024, 292: 119968.
(4).Yue Yuan, Zhikui Zhou, Xinyi Zhang, Xin Li,Yulu Liu*, Shengtao Yang, Bo Lai. Efficientreduction of hexavalent chromium with microscale Fe/Cu bimetals: Efficiency and the role of Cu,Chinese Chemical Letters, 2023, 34(6): 107932-107932.
(5).Yulu Liu;Chenghua Xu; Wanglai Cen; Hao Li* ; Design strategy of bifunctional catalystsfor CO oxidation, Fuel, 2022, 320(1): 123909.
(6).Yulu Liu,Zhiyao Duan and Graeme Henkelman*. Computational design of CO-tolerant Pt3M anode electrocatalysts for proton-exchange membrane fuel cells. Physical Chemistry Chemical Physics, 2019, 21: 4046-4052.
(7).Xiaoxiao Hou, Chenghua Xu*,Yulu Liu, et al. Improved Methanol Synthesis from CO2Hydrogenation over CuZnAlZr Catalysts with Precursor Pre-activation by Formaldehyde, Journal of Catalysis, 2019, 379:147-153.
(8).Yulu Liu,Hao Li, Wanglai Cen, Jianjun Li,*Zhengming Wang and Graeme Henkelman*. Computational Study of Supported Cu-Based Bimetallic Nanoclusters for CO Oxidation. Physical Chemistry Chemical Physics, 2018, 20: 7508-7513.
(9).Hongyu Guo, Hao Li, Karalee Jarvis, Haiqin Wan, Pranaw Kunal, SamuelG. Dunning,Yulu Liu, Graeme Henkelman*, and Simon M. Humphrey*. Microwave-Assisted Synthesis of Classically Immiscible Ag–Ir Alloy Nanoparticle Catalysts, ACS Catalysis, 2018, 8(12): 11386–11397.
(10).Hao Li*, Zhien Zhang*,Yulu Liu, Wanglai Cen, Xubiao Luo. Functional Group Effects on the HOMO–LUMO Gap of g-C3N4, Nanomaterials, 2018, 8: 589.
(11).Yulu Liu,Wanglai Cen*, Gang Feng, Yinghao Chu, Yongjun Liu. Interface Effects for the Hydrogenation of CO2on Pt4/γ-Al2O3, Applied Surface Science 2016, 386: 196–201.
(12).Yulu Liu,Wanglai Cen*, Gang Feng, et al. First principles study on the adsorption of Pt-n (n=1-4) on gamma-Al2O3(110) surface. Applied Surface Science 2014, 313: 424-431.
