邓声威

本科、博士均毕业于华东理工大学，博士期间在约翰斯·霍普金斯大学(马里兰，美国) 材料系访学1.5年，毕业后在以色列理工学院(海法，以色列)机械工程系进行博士后研究

国家重点研发计划(子课题) “高活性、高选择性、长寿命的工业电催化电极的研制” 2022.12-2026.12

国家自然科学基金项目-企业创新发展联合基金(重点) “基于反应-扩散的PBT推进剂与衬层界面黏接强度形成机制及增强设计” 2023.1-2026.12

国家自然科学基金面上项目 “负载型纳米贵金属催化剂纳微孔道内分子扩散机制及其调控规律研究” 2022.1-2025.12

国家重点研发计划(子课题) “固废资源化”重点专项--废乘用车轮胎高效裂解与副产物综合利用技术” 2019.1-2022.12

国家自然科学基金青基 “质子交换膜燃料电池阴极催化剂层关键物系传递的多尺度模拟” 2018.1-2020.12

企业委托研发项目：

1、药用辅料丙烯酸接枝淀粉的合成及工艺开发（江西阿尔法高科药业有限公司）2024-06-03 

2、药用辅料聚乙烯醇聚乙二醇共聚物构效关系分析（上海理工大学）2024-04-23 

3、超微孔吸附材料限域孔道内CF4吸附的理论研究（浙江省化工研究院有限公司） 2023-07-25

4、一种低硼超轻粘土的生产工艺研究（浙江一正文化用品有限公司） 2022-08-09 

5、一种光学透明胶带配方工艺的开发（宁波润禾高新材料科技股份有限公司）2021-02-17 

6、一种高粘性耐高温溶剂型丙烯酸压敏胶的合成工艺开发（湖南省益思迪科技有限公司）2021-02-17 

7、一种耐高温丙烯酸压敏胶的配方分析（湖南省益思迪科技有限公司）2020-02-17 

8、一种耐磨高分子复合材料的生产工艺研究（浙江一正文化用品有限公司）2019-02-17 

9、一系列高沸点溶液吸附CO2工艺的改性研究（默尼化工科技有限公司）2018-02-17 

10、一种热塑性弹性体材料的生产工艺研究（浦江县一正文具制造有限公司）2017-07-16

(1) Zheng, J.; Wang, S.; Deng, S.; Yao, Z.; Hu, J.; Wang, J. Accelerating the Screening of Modified MA2Z4 Catalysts for Hydrogen Evolution Reaction by Deep Learning‐Based Local Geometric Analysis. Energy & Environmental Materials 2024, e12743.

(2) Wang, Y.; Yao, Z.; Deng, S.; Mao, C.; Wang, J. Unravelling the reaction mechanism for the AP decomposition over MgO: A density functional theory study and microkinetic simulation. Materials Today Communications 2024, 39, 108658.

(3) Sun, Y.; Huan, F.; Chai, Z.; Qiu, C.; Deng, S.; Wang, J.-g. Effect of metal ion intercalation on the gas diffusion confined in two-dimensional MXene nanosheets. Materials Today Communications 2024, 38, 107897.

(4) Qiu, C.; Chen, J.; Huan, F.; Deng, S.; Yao, Z.; Wang, S.; Wang, J. Curing and Cross-Linking Processes in the Poly (3, 3-bis-azidomethyl oxetane)-tetrahydrofuran/Toluene Diisocyanate/Trimethylolpropane System: A Density Functional Theory and Accelerated ReaxFF Molecular Dynamics Investigation. ACS Omega 2024.

(5) Pan, D.; Deng, S.; Chen, L.; Tian, Z. A New Model of Carbon Nitride as a Substrate to Support Single Metal Atom. The Journal of Physical Chemistry C 2024, 128 (17), 7106-7114.

(6) Li, Y.; Wu, L.; Wang, K.; Zhou, B.; Li, Q.; Li, Z.; Yan, B.; Gong, C.; Wang, Q.; Jia, J. Nitrogen-Rich Conjugated Microporous Polymers with Improved Cobalt (II) Density for Highly Efficient Electrocatalytic Oxygen Evolution. ACS Applied Materials & Interfaces 2024, 16 (7), 8903-8912.

(7) Deng, S.; Shi, F.; Huang, Y.; Qiu, C.; Wang, J.-g. Sintering Kinetics and Interfacial Heat Transfer Process of Binary Alloy Nanoparticles Catalysts: Molecular Dynamics Simulation. Industrial & Engineering Chemistry Research 2024.

(8) Deng, S.; Luo, G.; Chai, Z.; Li, Z.; Sun, Y.; Huan, F.; Qiu, C.; Wang, J.-g. Molecular dynamics simulation of strained controlled gas diffusion in polyimide membranes. Materials Today Communications 2024, 38, 108099.

(9) Deng, S.; Dhanya, K. Computer Simulation of Structure and Mechanical Behavior of Polymer Nanocomposites. In Functional Nanocomposites and Their Applications, Apple Academic Press, 2024; pp 325-345.

(10) Zhang, Z.; Zhang, C.; Zhang, Y.; Deng, S.; Yang, Y.-F.; Su, A.; She, Y.-B. Predicting band gaps of MOFs on small data by deep transfer learning with data augmentation strategies. RSC advances 2023, 13 (25), 16952-16962.

(11) Zhai, S.; Kong, X.; Xie, L.; Li, Y.; Song, X.; Wang, J.; Deng, S. Activation of waste tire pyrolysis carbon black by simulated fuel gas. Fullerenes, Nanotubes and Carbon Nanostructures 2023, 31 (8), 766-774.

(12) Shen, L.; Yao, Z.; Deng, S.; Wang, S.; Mao, C.; Wang, J. G. Solid propellants: A first‐principles study of nitrous oxide generation from A3. Propellants, Explosives, Pyrotechnics 2023, 48 (10), e202300103.

(13) Qiu, C.; Deng, S.; Huan, F.; Sun, Y.; Yao, Z.; Wang, S.; Pan, Z.; Wang, J. Molecular-Level Insights into Adsorption and Diffusion Properties of CO and CO2 on Pt-Supported Graphene. The Journal of Physical Chemistry C 2023, 127 (32), 16117-16124.

(14) Li, W.; Feng, G.; Wang, S.; Zhong, X.; Yao, Z.; Deng, S.; Wang, J. Accelerating high-throughput screening of hydrogen peroxide production via DFT and machine learning. Journal of Materials Chemistry A 2023, 11 (28), 15426-15436.

(15) Li, J.; Yao, Z.; Zhao, J.; Deng, S.; Wang, S.; Wang, J. Microkinetic simulations of acetylene (acetylene-d2) hydrogenation (deuteration) on Ag nanoparticles. Molecular Catalysis 2023, 535, 112845.

(16) Huan, F.; Qiu, C.; Sun, Y.; Luo, G.; Deng, S.; Wang, J. Machine Learning-Assisted Exploration of a Two-Dimensional Nanoslit for Blast Furnace Gas Separation. Industrial & Engineering Chemistry Research 2023, 62 (43), 17974-17985.

(17) Deng, S.; Xu, W.; Zhang, J.; Xu, Y.-g. Tunable mechanical properties of vulcanised styrene-butadiene rubber by regulating cross-linked molecular network structures. Molecular Simulation 2023, 49 (1), 133-140.

(18) Deng, S.; Wang, S.; Zhou, H.; Mao, C.; Wang, J.-g. Molecular dynamics simulation of molecular network structure and mechanical properties of polymer matrix in PBT propellant. Materials Today Communications 2023, 35, 105723.

(19) Deng, S.; Huang, Y.; Mao, C.; Wang, J.-g. Size-dependent interfacial thermal transport in supported platinum nanocatalysts. Chemical Engineering Science 2023, 269, 118456.

(20) Zhang, Y.; Fu, C.; Weng, S.; Lv, H.; Li, P.; Deng, S.; Hao, W. Construction of an “environment-friendly” CuB x@ PU self-supporting electrode toward efficient seawater electrolysis. Green Chemistry 2022, 24 (15), 5918-5929.

(21) Zhang, J.; Wang, W.; Wang, Y.; Qiu, C.; Mao, C.; Deng, S.; Wang, J. g. Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation. Macromolecular Theory and Simulations 2022, 31 (2), 2100054.

(22) Zhang, H.; He, Z.; Fu, C.; Pan, P.; Zhu, Y.; Xu, M.; Deng, S.; Ying, G.; Shen, Y. Dissociation of polymeric micelle under hemodynamic shearing. Nano Today 2022, 45, 101517.

(23) Xu, Z.; Li, Y.; Cao, Y.; Du, R.; Bao, Z.; Zhang, S.; Shao, F.; Ji, W.; Yang, J.; Zhuang, G. Trace water triggers high-efficiency photocatalytic hydrogen peroxide production. Journal of Energy Chemistry 2022, 64, 47-54.

(24) Xie, P.; Ding, J.; Yao, Z.; Pu, T.; Zhang, P.; Huang, Z.; Wang, C.; Zhang, J.; Zecher-Freeman, N.; Zong, H. Oxo dicopper anchored on carbon nitride for selective oxidation of methane. Nature Communications 2022, 13 (1), 1375.

(25) Sun, X.; Zheng, J.; Yao, Z.; Deng, S.; Pan, Z.; Wang, S.; Wang, J. DFT investigation of single metal atom-doped 2D MA2Z4 materials for NO electrocatalytic reduction to NH3. The Journal of Physical Chemistry C 2022, 126 (41), 17598-17607.

(26) Li, W.; Feng, G.; Wang, S.; Liu, J.; Zhong, X.; Yao, Z.; Deng, S.; Wang, J. Lattice oxygen of PbO2 (101) consuming and refilling via electrochemical ozone production and H2O dissociation. The Journal of Physical Chemistry C 2022, 126 (20), 8627-8636.

(27) Li, W.; Feng, G.; Liu, J.; Zhong, X.; Yao, Z.; Deng, S.; Wang, S.; Wang, J. The structural and chemical reactivity of lattice oxygens on β-PbO2 EOP electrocatalysts. Chinese Journal of Structural Chemistry 2022, 41 (12), 2212051-2212059.

(28) Li, J.; Zheng, D.; Yao, Z.; Wang, S.; Xu, R.; Deng, S.; Chen, B.; Wang, J. Formation Mechanism of Monocyclic Aromatic Hydrocarbons during Pyrolysis of Styrene Butadiene Rubber in Waste Passenger Car Tires. ACS omega 2022, 7 (47), 42890-42900.

(29) Gao, Y.; Zhang, S.; Sun, X.; Zhao, W.; Zhuo, H.; Zhuang, G.; Wang, S.; Yao, Z.; Deng, S.; Zhong, X. Computational screening of O-functional MXenes for electrocatalytic ammonia synthesis. Chinese Journal of Catalysis 2022, 43 (7), 1860-1869.

(30) Fu, X.; Wei, J.; Ning, F.; Bai, C.; Wen, Q.; Jin, H.; Li, Y.; Zou, S.; Pan, S.; Chen, J. Highly flat and highly homogeneous carbon paper with ultra-thin thickness for high-performance proton exchange membrane fuel cell (PEMFC). Journal of Power Sources 2022, 520, 230832.

(31) Feng, G.; Li, W.; Liu, J.; Zhong, X.; Yao, Z.; Deng, S.; Zhang, W.; Wang, S.; Wang, J. Potential dependence of OER/EOP performance on heteroatom-doped carbon materials by grand canonical density functional theory. The Journal of Chemical Physics 2022, 157 (18).

(32) Zheng, J.; Sun, X.; Hu, J.; Wang, S.; Yao, Z.; Deng, S.; Pan, X.; Pan, Z.; Wang, J. Symbolic transformer accelerating machine learning screening of hydrogen and deuterium evolution reaction catalysts in MA2Z4 materials. ACS Applied Materials & Interfaces 2021, 13 (43), 50878-50891.

(33) Zhang, W.; Gao, Y.-j.; Fang, Q.-J.; Pan, J.-k.; Zhu, X.-C.; Deng, S.-w.; Yao, Z.-h.; Zhuang, G.-l.; Wang, J.-g. High-performance single-atom Ni catalyst loaded graphyne for H2O2 green synthesis in aqueous media. Journal of Colloid and Interface Science 2021, 599, 58-67.

(34) Zhang, S.; Zhuo, H.; Li, S.; Bao, Z.; Deng, S.; Zhuang, G.; Zhong, X.; Wei, Z.; Yao, Z.; Wang, J.-g. Effects of surface functionalization of mxene-based nanocatalysts on hydrogen evolution reaction performance. Catalysis Today 2021, 368, 187-195.

(35) Zhang, S.; Wang, W.; Gao, Y.; Deng, S.; Ding, L.; Zhuo, H.; Bao, Z.; Ji, W.; Qiu, C.; Wang, J. Pd-Co alloy supported on TiO2 with oxygen vacancies for efficient N2 and O2 electrocatalytic reduction. Applied Surface Science 2021, 567, 150680.

(36) Yao, Z.; Zhao, J.; Zhao, C.; Deng, S.; Zhuang, G.; Zhong, X.; Wei, Z.; Li, Y.; Wang, S.; Wang, J. A first-principles study of reaction mechanism over carbon decorated oxygen-deficient TiO2 supported Pd catalyst in direct synthesis of H2O2. Chinese Journal of Chemical Engineering 2021, 31, 126-134.

(37) Yao, D.; Gu, L.; Zuo, B.; Weng, S.; Deng, S.; Hao, W. A strategy for preparing high-efficiency and economical catalytic electrodes toward overall water splitting. Nanoscale 2021, 13 (24), 10624-10648.

(38) Yang, J.; Gallegos, A.; Lian, C.; Deng, S.; Liu, H.; Wu, J. Curvature effects on electric-double-layer capacitance. Chinese Journal of Chemical Engineering 2021, 31, 145-152.

(39) Yan, Y.-l.; Fang, Q.-J.; Pan, J.-k.; Yang, J.; Zhang, W.; Zhuang, G.-l.; Zhong, X.; Deng, S.-w.; Wang, J.-g. Efficient photocatalytic reduction of CO2 using Fe-based covalent triazine frameworks decorated with in situ grown ZnFe2O4 nanoparticles. Chemical Engineering Journal 2021, 408, 127358.

(40) Wang, Y.; Yao, S.; Wang, W.; Qiu, C.; Zhang, J.; Deng, S.; Dong, H.; Wu, C.; Wang, J. Pyrolysis of vulcanized styrene-butadiene rubber via ReaxFF molecular dynamics simulation. Chinese Journal of Chemical Engineering 2021, 31, 94-102.

(41) Wang, W.; Yao, S.; Deng, S.; Wang, Y.; Qiu, C.; Mao, C.; Wang, J.-g. Sintering Rate and Mechanism of Supported Pt Nanoparticles by Multiscale Simulation. Langmuir 2021, 37 (43), 12529-12538.

(42) Qiu, C.; Deng, S.; Sun, X.; Gao, Y.; Yao, Z.; Zhuang, G.; Wang, S.; Wang, J.-g. Meso-scale simulation on mechanism of Na+-gated water-conducting nanochannels in zeolite NaA. Journal of Membrane Science 2021, 635, 119462.

(43) Li, Q.; Liu, Y.; Chen, D.; Miao, J.; Zhi, X.; Deng, S.; Lin, S.; Jin, H.; Cui, D. Nitrogen dioxide gas sensor based on Ag-doped graphene: a first-principle study. Chemosensors 2021, 9 (8), 227.

(44) Jin, H.; Yu, J.; Cui, D.; Gao, S.; Yang, H.; Zhang, X.; Hua, C.; Cui, S.; Xue, C.; Zhang, Y. Remote tracking gas molecular via the standalone-like nanosensor-based tele-monitoring system. Nano-micro letters 2021, 13, 1-14.

(45) Hao, W.; Fan, J.; Xu, X.; Zhang, Y.; Lv, H.; Wang, S.; Deng, S.; Weng, S.; Guo, Y. Sulfur doped FeO x nanosheet arrays supported on nickel foam for efficient alkaline seawater splitting. Dalton Transactions 2021, 50 (38), 13312-13319.

(46) Fang, Q.; Gao, Y.; Zhang, W.; Sun, F.; Pan, J.; Zhuang, G.; Deng, S.; Yao, Z.; Wang, J. Oxygen groups enhancing the mechanism of nitrogen reduction reaction properties on Ru-or Fe-supported Nb2C MXene. The Journal of Physical Chemistry C 2021, 125 (27), 14636-14645.

(47) Cao, Y.; Zhao, J.; Zhong, X.; Zhuang, G.; Deng, S.; Wei, Z.; Yao, Z.; Wang, J. Building highly active hybrid double–atom sites in C2N for enhanced electrocatalytic hydrogen peroxide synthesis. Green Energy & Environment 2021, 6 (6), 846-857.

(48) Zheng, J.; Sun, X.; Qiu, C.; Yan, Y.; Yao, Z.; Deng, S.; Zhong, X.; Zhuang, G.; Wei, Z.; Wang, J. High-throughput screening of hydrogen evolution reaction catalysts in MXene materials. The Journal of Physical Chemistry C 2020, 124 (25), 13695-13705.

(49) Yu, J.; Deng, S.; Jin, H.; Huang, M.; Wang, S.; Zhang, X. Gas phase reaction combined light-regulated electrochemical sensing technique for improved response selectivity and sensitivity to hydrocarbons. Ionics 2020, 26, 6351-6357.

(50) Sun, X.; Zheng, J.; Gao, Y.; Qiu, C.; Yan, Y.; Yao, Z.; Deng, S.; Wang, J. Machine-learning-accelerated screening of hydrogen evolution catalysts in MBenes materials. Applied Surface Science 2020, 526, 146522.

(51) Su, H.; Lian, C.; Gallegos, A.; Deng, S.; Shang, Y.; Liu, H.; Wu, J. Microscopic insights into the Faradaic reaction effects on the electric double layers. Chemical Engineering Science 2020, 215, 115452.

(52) Qiu, C.; Wang, Y.; Li, Y.; Sun, X.; Zhuang, G.; Yao, Z.; Deng, S.; Wang, J. A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings. Green Energy & Environment 2020, 5 (3), 322-332.

(53) Jin, H.; Yu, J.; Lin, S.; Gao, S.; Yang, H.; Haick, H.; Hua, C.; Deng, S.; Yang, T.; Liu, Y. Nanosensor-based flexible electronic assisted with light fidelity communicating technology for volatolomics-based telemedicine. ACS nano 2020, 14 (11), 15517-15532.

(54) Gao, Y.; Cao, Y.; Zhuo, H.; Sun, X.; Gu, Y.; Zhuang, G.; Deng, S.; Zhong, X.; Wei, Z.; Li, X. Mo2TiC2 MXene: a promising catalyst for electrocatalytic ammonia synthesis. Catalysis Today 2020, 339, 120-126.

(55) Gao, X.; Gao, Y.-j.; Li, S.-q.; Yang, J.; Zhuang, G.-l.; Deng, S.-w.; Yao, Z.-H.; Zhong, X.; Wei, Z.-z.; Wang, J.-g. Defect CTF derived Ru-based catalysts for high performance overall water splitting reaction. Journal of Energy Chemistry 2020, 50, 135-142.

(56) Fu, H.; Shao, H.; Wang, L.; Jin, H.; Xia, D.; Deng, S.; Wang, Y.; Chen, Y.; Hua, C.; Liu, L. From a relatively hydrophobic and triethylamine (TEA) adsorption-selective core–shell heterostructure to a humidity-resistant and TEA highly selective sensing prototype: an alternative approach to improve the sensing characteristics of TEA sensors. Acs Sensors 2020, 5 (2), 571-579.

(57) Chu, G.; Vasilyev, G.; Qu, D.; Deng, S.; Bai, L.; Rojas, O. J.; Zussman, E. Structural arrest and phase transition in glassy nanocellulose colloids. Langmuir 2020, 36 (4), 979-985.

(58) Cao, Y.; Zhou, G.; Chen, X.; Qiao, Q.; Zhao, C.; Sun, X.; Zhong, X.; Zhuang, G.; Deng, S.; Wei, Z. Hydrogen peroxide synthesis on porous graphitic carbon nitride using water as a hydrogen source. Journal of Materials Chemistry A 2020, 8 (1), 124-137.

(59) Cao, Y.; Zhao, C.; Fang, Q.; Zhong, X.; Zhuang, G.; Deng, S.; Wei, Z.; Yao, Z.; Wang, J. Hydrogen peroxide electrochemical synthesis on hybrid double-atom (Pd–Cu) doped N vacancy gC 3 N 4: a novel design strategy for electrocatalyst screening. Journal of Materials Chemistry A 2020, 8 (5), 2672-2683.

(60) Zhao, C.; Qiu, C.; Deng, S.; Sun, X.; Gao, Y.; Cao, Y.; Zhuo, H.; Zhuang, G.; Zhong, X.; Wei, Z. 2D-3D transformation of palladium and gold nanoparticles on functionalized Mo2C by multiscale simulation. Applied Surface Science 2019, 481, 554-563.

(61) Zhang, S.-h.; Gao, Y.-j.; Cheng, S.; Yan, Y.-l.; Zhang, S.-J.; Zhuang, G.-l.; Deng, S.-w.; Wei, Z.-z.; Zhong, X.; Wang, J.-g. Fe (CN) 5@ PIL-derived N-doped porous carbon with FeC x N y active sites as a robust electrocatalyst for the oxygen reduction reaction. Catalysis Science & Technology 2019, 9 (1), 97-105.

(62) Zeng, J.; Xu, Y.; Yu, J.; Zhang, X.; Zhang, X.; Jin, H.; Jin, Q.; Shen, W.; Zou, J.; Deng, S. Compact Yttria-Stabilized Zirconia Based Total NO x Sensor with a Dual Functional Co3O4/NiO Sensing Electrode. ACS sensors 2019, 4 (8), 2150-2155.

(63) Xu, Y.; Li, H.; Zhang, X.; Jin, H.; Jin, Q.; Shen, W.; Zou, J.; Deng, S.; Cheung, W.; Kam, W. Light-Regulated Electrochemical Reaction Assisted Core–Shell Heterostructure for Detecting Specific Volatile Markers with Controllable Sensitivity and Selectivity. ACS sensors 2019, 4 (4), 1081-1089.

(64) Wei, Z.; Yao, Z.; Zhou, Q.; Zhuang, G.; Zhong, X.; Deng, S.; Li, X.; Wang, J. Optimizing alkyne hydrogenation performance of Pd on carbon in situ decorated with oxygen-deficient TiO2 by integrating the reaction and diffusion. ACS Catalysis 2019, 9 (12), 10656-10667.

(65) Wang, L.; Fu, H.; Jin, Q.; Jin, H.; Haick, H.; Wang, S.; Yu, K.; Deng, S.; Wang, Y. Directly transforming SnS2 nanosheets to hierarchical SnO2 nanotubes: Towards sensitive and selective sensing of acetone at relatively low operating temperatures. Sensors and Actuators B: Chemical 2019, 292, 148-155.

(66) Sun, X.; Gao, Y.; Zhao, C.; Deng, S.; Zhong, X.; Zhuang, G.; Wei, Z.; Wang, J. g. Palladium dimer supported on Mo2CO2 (MXene) for direct methane to methanol conversion. Advanced Theory and Simulations 2019, 2 (2), 1800158.

(67) Su, H.; Lin, S.; Deng, S.; Lian, C.; Shang, Y.; Liu, H. Predicting the capacitance of carbon-based electric double layer capacitors by machine learning. Nanoscale Advances 2019, 1 (6), 2162-2166.

(68) Qiu, C.; Zhao, C.; Sun, X.; Deng, S.; Zhuang, G.; Zhong, X.; Wei, Z.; Yao, Z.; Wang, J.-g. Multiscale simulation of morphology evolution of supported Pt nanoparticles via interfacial control. Langmuir 2019, 35 (19), 6393-6402.

(69) Li, S.; Sun, X.; Yao, Z.; Zhong, X.; Cao, Y.; Liang, Y.; Wei, Z.; Deng, S.; Zhuang, G.; Li, X. Biomass valorization via paired electrosynthesis over vanadium nitride‐based electrocatalysts. Advanced Functional Materials 2019, 29 (42), 1904780.

(70) Li, H.; Jin, Q.; Zhang, X.; Bi, C.; Zhang, X.; Jin, H.; Li, F.-a.; Shen, W.; Zou, J.; Deng, S. Artificial tailored catalytic activity for identification of 6 kinds of volatile organic compounds via the light-regulated electrochemical reaction. Sensors and Actuators B: Chemical 2019, 282, 529-534.

(71) Gao, Y.; Zhuo, H.; Cao, Y.; Sun, X.; Zhuang, G.; Deng, S.; Zhong, X.; Wei, Z.; Wang, J. A theoretical study of electrocatalytic ammonia synthesis on single metal atom/MXene. Chinese Journal of Catalysis 2019, 40 (2), 152-159.

(72) Gao, Y.; Cao, Y.; Gu, Y.; Zhuo, H.; Zhuang, G.; Deng, S.; Zhong, X.; Wei, Z.; Chen, J.; Pan, X. Functionalization Ti3C2 MXene by the adsorption or substitution of single metal atom. Applied Surface Science 2019, 465, 911-918.

(73) Deng, S.; Zhuo, H.; Wang, Y.; Leng, S.; Zhuang, G.; Zhong, X.; Wei, Z.; Yao, Z.; Wang, J.-g. Multiscale simulation on product distribution from pyrolysis of styrene-butadiene rubber. Polymers 2019, 11 (12), 1967.

(74) Deng, S.; Wang, Y.; Zhuang, G.; Zhong, X.; Wei, Z.; Yao, Z.; Wang, J.-g. Micromechanical simulation of the pore size effect on the structural stability of brittle porous materials with bicontinuous morphology. Physical Chemistry Chemical Physics 2019, 21 (24), 12895-12904.

(75) Deng, S.; Qiu, C.; Yao, Z.; Sun, X.; Wei, Z.; Zhuang, G.; Zhong, X.; Wang, J. g. Multiscale simulation on thermal stability of supported metal nanocatalysts. Wiley Interdisciplinary Reviews: Computational Molecular Science 2019, 9 (4), e1405.

(76) Cheng, S.; Gao, Y.-J.; Yan, Y.-L.; Gao, X.; Zhang, S.-H.; Zhuang, G.-L.; Deng, S.-W.; Wei, Z.-Z.; Zhong, X.; Wang, J.-G. Oxygen vacancy enhancing mechanism of nitrogen reduction reaction property in Ru/TiO2. Journal of Energy Chemistry 2019, 39, 144-151.

(77) Chen, X.; Zhong, X.; Yuan, B.; Li, S.; Gu, Y.; Zhang, Q.; Zhuang, G.; Li, X.; Deng, S.; Wang, J.-g. Defect engineering of nickel hydroxide nanosheets by Ostwald ripening for enhanced selective electrocatalytic alcohol oxidation. Green Chemistry 2019, 21 (3), 578-588.

(78) Cao, Y.; Deng, S.; Fang, Q.; Sun, X.; Zhao, C.; Zheng, J.; Gao, Y.; Zhuo, H.; Li, Y.; Yao, Z. Single and double boron atoms doped nanoporous C2N–h2D electrocatalysts for highly efficient N2 reduction reaction: a density functional theory study. Nanotechnology 2019, 30 (33), 335403.

(79) Bao, Z.; Zhou, H.; Song, X.; Gao, Y.; Zhuang, G.; Deng, S.; Wei, Z.; Zhong, X.; Wang, J. Enhanced oxygen reduction activity on carbon supported Pd nanoparticles via SiO2. ChemCatChem 2019, 11 (4), 1278-1285.

(80) Li, J.; Zhou, H.; Zhuo, H.; Wei, Z.; Zhuang, G.; Zhong, X.; Deng, S.; Li, X.; Wang, J. Oxygen vacancies on TiO 2 promoted the activity and stability of supported Pd nanoparticles for the oxygen reduction reaction. Journal of Materials Chemistry A 2018, 6 (5), 2264-2272.

(81) Deng, S.; Hu, H.; Zhuang, G.; Zhong, X.; Wang, J. A strain-controlled C2N monolayer membrane for gas separation in PEMFC application. Applied Surface Science 2018, 441, 408-414.

(82) Deng, S. Multiscale simulation of branched nanofillers on young’s modulus of polymer nanocomposites. Polymers 2018, 10 (12), 1368.

(83) Chu, G.; Vasilyev, G.; Vilensky, R.; Boaz, M.; Zhang, R.; Martin, P.; Dahan, N.; Deng, S.; Zussman, E. Controlled assembly of nanocellulose-stabilized emulsions with periodic liquid crystal-in-liquid crystal organization. Langmuir 2018, 34 (44), 13263-13273.

(84) Cao, Y.; Gao, Y.; Zhou, H.; Chen, X.; Hu, H.; Deng, S.; Zhong, X.; Zhuang, G.; Wang, J. Highly efficient ammonia synthesis electrocatalyst: single Ru atom on naturally nanoporous carbon materials. Advanced Theory and Simulations 2018, 1 (5), 1800018.

(85) Zhou, X.; Gao, Y.-j.; Deng, S.-w.; Cheng, S.; Zhang, S.-h.; Hu, H.; Zhuang, G.-l.; Zhong, X.; Wang, J.-g. Improved oxygen reduction reaction performance of Co confined in ordered N-doped porous carbon derived from ZIF-67@ PILs. Industrial & Engineering Chemistry Research 2017, 56 (39), 11100-11110.

(86) Zheng, J.; Chen, X.; Zhong, X.; Li, S.; Liu, T.; Zhuang, G.; Li, X.; Deng, S.; Mei, D.; Wang, J. G. Hierarchical porous NC@ CuCo nitride nanosheet networks: highly efficient bifunctional electrocatalyst for overall water splitting and selective electrooxidation of benzyl alcohol. Advanced Functional Materials 2017, 27 (46), 1704169.

(87) Han, B.; Bao, Z.; Liu, T.; Zhou, H.; Zhuang, G.; Zhong, X.; Deng, S.; Wang, J. Enhanced catalytic performances for guaiacol aqueous phase hydrogenation over ruthenium supported on mesoporous TiO2 hollow spheres embedded with SiO2 nanoparticles. ChemistrySelect 2017, 2 (29), 9599-9606.

(88) Grinberg, O.; Deng, S.; Zussman, E.; Livneh, T.; Zak, A. Raman scattering from single WS 2 nanotubes in stretched PVDF electrospun fibers. Physical Chemistry Chemical Physics 2017, 19 (28), 18443-18451.

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