Research

結合多尺度模擬及機器學習，應用於催化、儲能、二維、半導體材料及其機制探討、材料設計及優化

Combining multiscale modelling and machine learning for the exploration of mechanisms, design and optimization of materials in catalysis, energy storage, two-dimensional, and semiconductor applications.

Research of SURFACE SCIENCE applied to Catalysis Energy and 2D Materials/Thin Film Materials

- Surface Science applied to Catalysis

H. Fang, S. Wu, T. Ayvali, J. Zheng, J. Fellowes, P.-L. Ho, K.-C. Leung, A. Large, G. Held, R. Kato, K. Suenaga,Y.I.A. Reyes, H. V. Thang, H.-Y. T. Chen, and S.-C. Tsang*. Dispersed Surface Ru Ensembles on MgO(111) for Catalytic Ammonia Decomposition. Nature Communication. (2023).
Ranking 6/73 (Top 8%) in multidisciplinary sciences

H. Li, S. Dai, Y. Wu, Q. Dong, J. Chen, H.-Y. T. Chen, A. Hu,*J.-P. Chou,* and T.-Y. Chen*. Atomic Scaled Depth Correlation to the Oxygen Reduction Reaction Performance of Single Atom Ni Alloy to the NiO2 Supported Pd Nanocrystal. Advanced Science. (2023).
Ranking 24/342 (Top 7%) in materials science, multidisciplinary

S.-Y. Chen*, C.-L. Chang, M. Nishi, W.-C. Hsiao, Y. I. A. Reyes, H. Tateno, H.-H. Chou*, C.-M. Yang*, H.-Y. T. Chen*, T. Mochizuki, H. Takagi & T. Nanba. Unraveling the active sites of Cs-promoted Ru/γ-Al2O3 catalysts for ammonia synthesis.
Appl. Catal. B-Environ. (2022)
Ranking 3/142 (Top 2%) in engineering, chemical

J. Z., T.-S. Wu, H.-V. Thang, K.-Y. Tseng, H.-Y. T. Chen* and Y.-K. Peng*. Chemical state tuning of active sites over single-atom/cluster nanozymes: a balance between their maximum utilization and specific reactivity as peroxidase/oxidase mimetics. Small.(2022).
Ranking 11/161 (Top 7%) in physics, applied

S. Wu, K.-Y. Tseng, R. Kato, T.-S. Wu, A. Large, Y.-K. Peng, W. Xiang, H. Fang, J. Mo, I. Wilkinson, Y.-L. Soo, G. Held, K. Suenaga, T. Li, H.-Y. T. Chen* & S.-C. E. Tsang*. Rapid Interchangeable Hydrogen, Hydride and Proton Species at the Interface of Transition Metal Atom on Oxide Surface. J. Am. Chem. Soc. 143 (24), 9105-9112 (2021).
Ranking 17/178 (Top 10%) in chemistry, multidisciplinary

Y. Zhuang, J.-P. Chou, P.-Y. Liu, T.-Y. Chen, J.-J. Kai, A. Hu* & H.-Y. T. Chen*. Pt3clusters-decorated Co@Pd and Ni@Pd model core-shell catalyst design for oxygen reduction reaction: a DFT study. J. Mater. Chem. A 6, 23326–23335 (2018).
Ranking 24/161 (Top 15%) in chemistry, physical

- 2D Materials/Thin Film Materials

Z. Li*, H.-Y. T. Chen, K. Schouteden, T. Picot, T.-W. Liao, A. Seliverstov, C. V. Haesendonck, G. Pacchioni, E. Janssens & P. Lievens. Unraveling the atomic structure, ripening behavior, and electronic structure of supported Au20 clusters. Sci. Adv. 6(1), eaay4289 (2020).

Ranking 7/73 (Top 10%) in multidisciplinary sciences

Z. Li*, S. Li, H.-Y. T. Chen, N. Gao, K. Schouteden, X. Qiang, J. Zhao*, S. Brems, C. Huyghebaert & C. Von Haesendonck. Strongly hole-doped and highly decoupled graphene on platinum by water intercalation. J. Phys. Chem. Lett. 10(14), 3998–4002 (2019).
Ranking 5/35 (Top 14%) in physics, atomic, molecular & chemical

W.-C. Wu, H.-Y. T. Chen, S.-C. Lin, H.-Y. Chen, F.-R. Chen, H.-T. Chang* & F.-G. Tseng*. Nitrogen-doped carbon nanodots prepared from polyethylenimine for fluorometric determination of salivary uric acid. Microchim. Acta. 186(3), Article: 166 (2019).
Ranking 12/86 (Top 14%) in chemistry, analytical

S. Tosoni, H.-Y. T. Chen, A. R. Puigdollers & G. Pacchioni. TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps. Phil. Trans. R. Soc. A 13, 376 (2017).
Ranking 19/73 (Top 26%) in multidisciplinary sciences

Z. Li*, H.-Y. T. Chen, K. Schouteden, P. Thomas, A. Hillion, G. Pacchioni, C. Van Haesendonck, E. Janssens, P. Lievens. Size-dependent dissociation of small cobalt clusters on ultrathin NaCl films. Nano Res. 10, 1832–1839 (2017).
Ranking 47/342 (Top 14%) in Materials Science, Multidisciplinary

2.Research of High Entropy Materials

T. X. Nguyen, J. Patra, C.-C. Tsai, W.-Y. Xuan, H.-Y. T. Chen, M. S. Dyer, O. Clemens, J. Li, S. Basu M., J.-K. Chang,* and J.-M. Ting*. Secondary-Phase-Induced Charge–Discharge Performance Enhancement of Co-Free High Entropy Spinel Oxide Electrodes for Li-Ion Batteries. Adv. Funct. Mater. (2023).
Ranking 8/178 (Top 4%) in chemistry, multidisciplinary

J. Patra, T.-X. Nguyen, C.-C. Tsai, O. Clemens, J. Li, P. Pal, J.-M. Ting, W.-K. Chen, H.-Y. T. Chen, J.-K. Chang*. Effects of Elemental Modulation on Phase Purity and Electrochemical Properties of Co- free High-Entropy Spinel Oxide Anodes for Lithium-Ion Batteries. Adv. Funct. Mater. (2022).

Ranking 10/179 (Top 6%) in chemistry, multidisciplinary

N.-H. Ting, T.-X. Nguyen, C.-H. Lee, Y.-C. Chen, C.-H. Yeh, H.-Y. T. Chen, J.-M. Ting*. Composition-controlled high entropy metal glycerate as high-performance electrocatalyst for oxygen evolution reaction. Appl. Mater. Today, (2022).

Ranking 64/345 (Top 19%) in materials science, multidisciplinary

T.-Y. Chen, S.-Y. Wang, C.-H. Kuo, S.-C. Huang, M.-H. Lin, C.-H. Li, H.-Y. T. Chen, C.-C. Wang, Y.-F. Liao, C.-C. Lin, Y.-M. Chang, J.-W. Yeh, S.-J. Lin, T.-Y. Chen & H.- Y. Chen*. In operando synchrotron X-ray studies of a novel spinel (Ni0.2Co0.2Mn0.2Fe0.2Ti0.2)3O4 high-entropy oxide for energy storage applications. J. Mater. Chem. A 8(41), 21756–21770 (2020).
Ranking 24/161 (Top 15%) in chemistry, physical

3.Research of Energy Storage

L.-J. Yang, Wenye Xuan, David Webster, L.-K. Jagadamma, Teng Li, David N. Miller, David B. Cordes, Alexandra M. Z. Slawin, Graham A. Turnbull, Ifor D. W. Samuel, H.-Y. T. Chen, Philip Lightfoot, Matthew S. Dyer and Julia L. Payne*. Manipulation of the Structure and Optoelectronic Properties through Bromine Inclusion in a Layered Bromide Perovskite. Chem. Mat. (2023).
Ranking 63/342 (Top 18%) in materials science, multidisciplinary

T.-Y. Chen, H.-V. Thang, T.-Y. Yi, S.-C. Huang, C.-C. Lin, Y.-M. chang, P.-L. Chen, M.-H. Lin, J.-F. Lee, H.-Y. T. Chen*, C.-C. Hu, H.-Y. Chen. Operando X-ray Studies of Nicontaining Heteropolyvanadate Electrode for High-energy Lithium-ion Storage Applications. ACS Applied Materials & Interfaces. (2022).
Ranking 55/342 (Top 16%) in materials science, multidisciplinary

C.-C. Lin, H.-Y. Liu, J.-W. Kang, C.-C. Yang, C.-H. Li, H.-Y. T. Chen, S.-C. Huang, C.- S. Ni, Y.-C. Chuang, B.-H. Chen, C.-K. Chang, H.-Y. Chen*. In-situ X-ray Studies of High-Entropy Layered Oxide Cathode for Sodium-Ion Batteries. Energy Storage Mater. (2022). Ranking 15/342 (Top 4%) in materials science, multidisciplinary

T.-C. Chang, Y.-T. Lu, C.-H. Li, J. Gupta, L. Hardwick, C.-C. Hu & H.-Y. T. Chen*. The Effect of Degrees of Inversion on the Electronic Structure of Spinel NiCo2O4: A DFT Study. ACS Omega 6(14), 9692–9699 (2021).
Ranking 69/178 (Top 39%) in chemistry, multidisciplinary

A. Sihag, Z.-L. Xie, H.-V. Thang, C.-L. Kuo, F.-G. Tseng, M. S. Dyer & H.-Y. T. Chen*. DFT insight into comparative hydrogen adsorption and hydrogen spillover mechanisms of Pt4/Graphene and Pt4/Anatase (101) surfaces. J. Phys. Chem. C 123(42), 25618– 25627 (2019).
Ranking 156/342 (Top 46%) in materials science, multidisciplinary

4.Research of Semiconductor Materials

A. K. Anbalagan, F.-C. Hu, W.-K. Chan, A. C. Gandhi, S. Gupta, M. Chaudhary, K.-W. Chuang, A. K. Ramesh, T. Billo, A. Sabbah, C.-Y. Chiang, Y.-C. Tseng, Y.-L. Chueh, S.- Y. Wu, N.-H. Tai, H.-Y. T. Chen*, and C.-H. Lee*. Gamma-Ray Irradiation Induced Ultrahigh Room-Temperature Ferromagnetism in MoS2 Sputtered Few-Layered Thin Films. ACS Nano (2023) 17(7), 6555-6564
Ranking 20/342 (Top 6%) in materials science, multidisciplinary

W.-L. Weng, H.-Y. Chen, Y.-H. Ting, H.-Y. T. Chen, W.-W. Wu, K.-N. Tu, C.-N. Liao. Twin-boundary Reduced Surface Diffusion on Electrically Stressed Copper Nanowires. Nano Letters. (2022).
Ranking 21/178 (Top 12%) in chemistry, multidisciplinary

T.-J. Yen, A. Chin*, W.-K. Chan, H.-Y. T. Chen & V. Gritsenko. Remarkably High-Performance Nanosheet GeSn Thin-Film Transistor. Nanomaterials. 12(2), 261(2022).

Ranking 55/178 (Top 31%) in chemistry, multidisciplinary

5.Research of Multi-scale Modeling

EMMG_ResearchTopic_by WenYe_2023Sept20_edited.jpg

W. Xuan, Y.-H. Liu, S.-Y. Chen, M. S. Dyer, H.-Y. T. Chen*. Unveiling the Morphology of Ru Catalysts on Carbon Supports via Multiscale Modelling. (2023) (submitted)

Banner

Cover Art

Energy Materials Modelling Group

Department of Engineering and System Science (ESS),
College of Semiconductor Research,
Department of Materials Science and Engineering,
National Tsing Hua University (NTHU), Taiwan

Research

Research of SURFACE SCIENCE applied to Catalysis Energy and 2D Materials/Thin Film Materials

- Surface Science applied to Catalysis

Y. Zhuang, J.-P. Chou, P.-Y. Liu, T.-Y. Chen, J.-J. Kai, A. Hu* & H.-Y. T. Chen*. Pt3clusters-decorated Co@Pd and Ni@Pd model core-shell catalyst design for oxygen reduction reaction: a DFT study. J. Mater. Chem. A 6, 23326–23335 (2018).
Ranking 24/161 (Top 15%) in chemistry, physical

- 2D Materials/Thin Film Materials

Z. Li*, H.-Y. T. Chen, K. Schouteden, T. Picot, T.-W. Liao, A. Seliverstov, C. V. Haesendonck, G. Pacchioni, E. Janssens & P. Lievens. Unraveling the atomic structure, ripening behavior, and electronic structure of supported Au20 clusters. Sci. Adv. 6(1), eaay4289 (2020).

Ranking 7/73 (Top 10%) in multidisciplinary sciences

W.-C. Wu, H.-Y. T. Chen, S.-C. Lin, H.-Y. Chen, F.-R. Chen, H.-T. Chang* & F.-G. Tseng*. Nitrogen-doped carbon nanodots prepared from polyethylenimine for fluorometric determination of salivary uric acid. Microchim. Acta. 186(3), Article: 166 (2019).
Ranking 12/86 (Top 14%) in chemistry, analytical

S. Tosoni, H.-Y. T. Chen, A. R. Puigdollers & G. Pacchioni. TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps. Phil. Trans. R. Soc. A 13, 376 (2017).
Ranking 19/73 (Top 26%) in multidisciplinary sciences

Z. Li*, H.-Y. T. Chen, K. Schouteden, P. Thomas, A. Hillion, G. Pacchioni, C. Van Haesendonck, E. Janssens, P. Lievens. Size-dependent dissociation of small cobalt clusters on ultrathin NaCl films. Nano Res. 10, 1832–1839 (2017).
Ranking 47/342 (Top 14%) in Materials Science, Multidisciplinary

2.Research of High Entropy Materials

J. Patra, T.-X. Nguyen, C.-C. Tsai, O. Clemens, J. Li, P. Pal, J.-M. Ting, W.-K. Chen, H.-Y. T. Chen, J.-K. Chang*. Effects of Elemental Modulation on Phase Purity and Electrochemical Properties of Co- free High-Entropy Spinel Oxide Anodes for Lithium-Ion Batteries. Adv. Funct. Mater. (2022).

Ranking 10/179 (Top 6%) in chemistry, multidisciplinary

N.-H. Ting, T.-X. Nguyen, C.-H. Lee, Y.-C. Chen, C.-H. Yeh, H.-Y. T. Chen, J.-M. Ting*. Composition-controlled high entropy metal glycerate as high-performance electrocatalyst for oxygen evolution reaction. Appl. Mater. Today, (2022).

Ranking 64/345 (Top 19%) in materials science, multidisciplinary

3.Research of Energy Storage

T.-C. Chang, Y.-T. Lu, C.-H. Li, J. Gupta, L. Hardwick, C.-C. Hu & H.-Y. T. Chen*. The Effect of Degrees of Inversion on the Electronic Structure of Spinel NiCo2O4: A DFT Study. ACS Omega 6(14), 9692–9699 (2021).
Ranking 69/178 (Top 39%) in chemistry, multidisciplinary

4.Research of Semiconductor Materials

W.-L. Weng, H.-Y. Chen, Y.-H. Ting, H.-Y. T. Chen, W.-W. Wu, K.-N. Tu, C.-N. Liao. Twin-boundary Reduced Surface Diffusion on Electrically Stressed Copper Nanowires. Nano Letters. (2022).
Ranking 21/178 (Top 12%) in chemistry, multidisciplinary

T.-J. Yen, A. Chin*, W.-K. Chan, H.-Y. T. Chen & V. Gritsenko. Remarkably High-Performance Nanosheet GeSn Thin-Film Transistor. Nanomaterials. 12(2), 261(2022).

Ranking 55/178 (Top 31%) in chemistry, multidisciplinary

5.Research of Multi-scale Modeling

W. Xuan, Y.-H. Liu, S.-Y. Chen, M. S. Dyer, H.-Y. T. Chen*. Unveiling the Morphology of Ru Catalysts on Carbon Supports via Multiscale Modelling. (2023) (submitted)

Banner

Cover Art

大學之道，在明明德，在親（新）民，在止於至善。

Website update: 2025-12-01

Energy Materials Modelling Group

Department of Engineering and System Science (ESS), College of Semiconductor Research, Department of Materials Science and Engineering, National Tsing Hua University (NTHU), Taiwan

Research

Research of SURFACE SCIENCE applied to Catalysis Energy and 2D Materials/Thin Film Materials

- Surface Science applied to Catalysis

Y. Zhuang, J.-P. Chou, P.-Y. Liu, T.-Y. Chen, J.-J. Kai, A. Hu* & H.-Y. T. Chen*. Pt3clusters-decorated Co@Pd and Ni@Pd model core-shell catalyst design for oxygen reduction reaction: a DFT study. J. Mater. Chem. A 6, 23326–23335 (2018). Ranking 24/161 (Top 15%) in chemistry, physical

- 2D Materials/Thin Film Materials

Z. Li*, H.-Y. T. Chen, K. Schouteden, T. Picot, T.-W. Liao, A. Seliverstov, C. V. Haesendonck, G. Pacchioni, E. Janssens & P. Lievens. Unraveling the atomic structure, ripening behavior, and electronic structure of supported Au20 clusters. Sci. Adv. 6(1), eaay4289 (2020).

Ranking 7/73 (Top 10%) in multidisciplinary sciences

W.-C. Wu, H.-Y. T. Chen, S.-C. Lin, H.-Y. Chen, F.-R. Chen, H.-T. Chang* & F.-G. Tseng*. Nitrogen-doped carbon nanodots prepared from polyethylenimine for fluorometric determination of salivary uric acid. Microchim. Acta. 186(3), Article: 166 (2019). Ranking 12/86 (Top 14%) in chemistry, analytical

S. Tosoni, H.-Y. T. Chen, A. R. Puigdollers & G. Pacchioni. TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps. Phil. Trans. R. Soc. A 13, 376 (2017). Ranking 19/73 (Top 26%) in multidisciplinary sciences

Z. Li*, H.-Y. T. Chen, K. Schouteden, P. Thomas, A. Hillion, G. Pacchioni, C. Van Haesendonck, E. Janssens, P. Lievens. Size-dependent dissociation of small cobalt clusters on ultrathin NaCl films. Nano Res. 10, 1832–1839 (2017). Ranking 47/342 (Top 14%) in Materials Science, Multidisciplinary

2.Research of High Entropy Materials

J. Patra, T.-X. Nguyen, C.-C. Tsai, O. Clemens, J. Li, P. Pal, J.-M. Ting, W.-K. Chen, H.-Y. T. Chen, J.-K. Chang*. Effects of Elemental Modulation on Phase Purity and Electrochemical Properties of Co- free High-Entropy Spinel Oxide Anodes for Lithium-Ion Batteries. Adv. Funct. Mater. (2022).

Ranking 10/179 (Top 6%) in chemistry, multidisciplinary

N.-H. Ting, T.-X. Nguyen, C.-H. Lee, Y.-C. Chen, C.-H. Yeh, H.-Y. T. Chen, J.-M. Ting*. Composition-controlled high entropy metal glycerate as high-performance electrocatalyst for oxygen evolution reaction. Appl. Mater. Today, (2022).

Ranking 64/345 (Top 19%) in materials science, multidisciplinary

3.Research of Energy Storage

T.-C. Chang, Y.-T. Lu, C.-H. Li, J. Gupta, L. Hardwick, C.-C. Hu & H.-Y. T. Chen*. The Effect of Degrees of Inversion on the Electronic Structure of Spinel NiCo2O4: A DFT Study. ACS Omega 6(14), 9692–9699 (2021). Ranking 69/178 (Top 39%) in chemistry, multidisciplinary

4.Research of Semiconductor Materials

W.-L. Weng, H.-Y. Chen, Y.-H. Ting, H.-Y. T. Chen, W.-W. Wu, K.-N. Tu, C.-N. Liao. Twin-boundary Reduced Surface Diffusion on Electrically Stressed Copper Nanowires. Nano Letters. (2022). Ranking 21/178 (Top 12%) in chemistry, multidisciplinary

T.-J. Yen, A. Chin*, W.-K. Chan, H.-Y. T. Chen & V. Gritsenko. Remarkably High-Performance Nanosheet GeSn Thin-Film Transistor. Nanomaterials. 12(2), 261(2022).

Ranking 55/178 (Top 31%) in chemistry, multidisciplinary

5.Research of Multi-scale Modeling

W. Xuan, Y.-H. Liu, S.-Y. Chen, M. S. Dyer, H.-Y. T. Chen*. Unveiling the Morphology of Ru Catalysts on Carbon Supports via Multiscale Modelling. (2023) (submitted)

Banner

Cover Art

大學之道，在明明德，在親（新）民，在止於至善。

Website update: 2025-12-01

Department of Engineering and System Science (ESS),
College of Semiconductor Research,
Department of Materials Science and Engineering,
National Tsing Hua University (NTHU), Taiwan

Y. Zhuang, J.-P. Chou, P.-Y. Liu, T.-Y. Chen, J.-J. Kai, A. Hu* & H.-Y. T. Chen*. Pt3clusters-decorated Co@Pd and Ni@Pd model core-shell catalyst design for oxygen reduction reaction: a DFT study. J. Mater. Chem. A 6, 23326–23335 (2018).
Ranking 24/161 (Top 15%) in chemistry, physical

W.-C. Wu, H.-Y. T. Chen, S.-C. Lin, H.-Y. Chen, F.-R. Chen, H.-T. Chang* & F.-G. Tseng*. Nitrogen-doped carbon nanodots prepared from polyethylenimine for fluorometric determination of salivary uric acid. Microchim. Acta. 186(3), Article: 166 (2019).
Ranking 12/86 (Top 14%) in chemistry, analytical

S. Tosoni, H.-Y. T. Chen, A. R. Puigdollers & G. Pacchioni. TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps. Phil. Trans. R. Soc. A 13, 376 (2017).
Ranking 19/73 (Top 26%) in multidisciplinary sciences

Z. Li*, H.-Y. T. Chen, K. Schouteden, P. Thomas, A. Hillion, G. Pacchioni, C. Van Haesendonck, E. Janssens, P. Lievens. Size-dependent dissociation of small cobalt clusters on ultrathin NaCl films. Nano Res. 10, 1832–1839 (2017).
Ranking 47/342 (Top 14%) in Materials Science, Multidisciplinary

T.-C. Chang, Y.-T. Lu, C.-H. Li, J. Gupta, L. Hardwick, C.-C. Hu & H.-Y. T. Chen*. The Effect of Degrees of Inversion on the Electronic Structure of Spinel NiCo2O4: A DFT Study. ACS Omega 6(14), 9692–9699 (2021).
Ranking 69/178 (Top 39%) in chemistry, multidisciplinary

W.-L. Weng, H.-Y. Chen, Y.-H. Ting, H.-Y. T. Chen, W.-W. Wu, K.-N. Tu, C.-N. Liao. Twin-boundary Reduced Surface Diffusion on Electrically Stressed Copper Nanowires. Nano Letters. (2022).
Ranking 21/178 (Top 12%) in chemistry, multidisciplinary