Updated on 2025/05/30

写真a

 
RIVERA ROCABADO DAVID SAMUEL
 
Organization
Graduate School of Science Department of Chemistry Associate Professor
School of Science Department of Chemistry
Title
Associate Professor
Affiliation
Institute of Science

Position

  • Graduate School of Science Department of Chemistry 

    Associate Professor  2025.04 - Now

  • School of Science Department of Chemistry 

    Associate Professor  2025.04 - Now

Degree

  • 博士(工学) ( Kyushu University )

Papers

  • Enhanced Hydrogen Supply to Atomically Dispersed Copper Sites through Close Cooperation with Oxygen Vacancies in Black TiO<sub>2</sub> to Promote CH<sub>4</sub> Production in CO<sub>2</sub> Electrolysis

    Akihiko Anzai, Masato Fukushima, David S. Rivera Rocabado, Takayoshi Ishimoto, Takeharu Sugiyama, Bunsho Ohtani, Hirokazu Kobayashi, Ming-Han Liu, Masaki Donoshita, Tomohiro Goroh Noguchi, Shailendra K. Maurya, Kenichi Kato, Chun Yat Sit, Paul J. A. Kenis, Miho Yamauchi

    ACS Applied Materials &amp; Interfaces   2025.04( ISSN:1944-8244 ( eISSN:1944-8252

     More details

    Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acsami.5c00484

  • Support-dependent modulation of Pt<inf>33</inf> nanoparticles: Insights into oxygen interaction, stability, electronic properties, and geometric structure

    David S․ Rivera Rocabado, Michihisa Koyama

    Surface Science   754   2025.04( ISSN:0039-6028

     More details

    Publishing type:Research paper (scientific journal)  

    Understanding how support materials influence the properties of Pt nanoparticles is crucial for advancing catalyst development. Using density functional theory calculations, we examine the effects of graphene, MgO(100), α-Al2O3(0001), and SnO2(110) supports on O atom adsorption and the stability, electronic, and geometric properties of Pt33 nanoparticles. Our findings reveal that all supports significantly enhance O atom adsorption at the Pt33/support interface, with varying implications for Pt atom detachment and nanoparticle stability. The strength of Pt–support interactions follows the order: graphene < MgO(100) < α-Al2O3(0001) < SnO2(110). Bond order analysis indicates that supports stabilize the Pt–Pt interactions in the supported Pt33 and their outer shell atoms. Electronic equilibrium between Pt33 and the support induces electron transfer from graphene, MgO(100), and α-Al2O3(0001) to Pt33, and from Pt33 to SnO2(110), shifting the d-band center and influencing catalytic properties. Strain analysis reveals compressive and tensile effects on Pt–Pt distances, correlating with the Pt33 adsorption energies and indicating a link between geometric changes and nanoparticle stability. These insights elucidate the role of supports in O atom adsorption mechanisms and the tuning of Pt nanoparticle properties, providing valuable guidance for designing advanced catalysts with enhanced efficiency and stability for applications in fuel cells, sensors, and environmental remediation.

    DOI: 10.1016/j.susc.2024.122686

  • Applicability of multicomponent quantum mechanical calculations for H/D isotope effects in electronic absorption spectra

    Mana Inoue, Takayoshi Ishimoto, David S Rivera Rocabado, Taro Udagawa, Masanori Tachikawa, Masaaki Baba, Yusuke Kanematsu

    Chemistry Letters   54 ( 2 )   2025.02( ISSN:0366-7022 ( eISSN:1348-0715

     More details

    Publishing type:Research paper (scientific journal)  

    Abstract

    The applicability of multicomponent quantum mechanical (MC_QM) approach was assessed by calculating the H/D isotope effect on the electronic absorption spectra of small molecules. The calculated excitation energy of the water molecule increased upon H/D substitution, a trend consistent with the experimentally observed peak shift in the absorption cross-section. This increase in excitation energy was primarily attributed to changes in the highest occupied molecular orbital, driven by a reduction in nuclear quantum fluctuations due to isotope substitution. Similar trends were observed in the absorption spectra of ethylene, hexatriene, and biphenyl, reinforcing the generality of these findings. These results suggest that MC_QM is an efficient method for evaluating H/D isotope effects on ultraviolet–visible spectra without requiring vibrational analysis. Furthermore, the approach provides a clear connection between spectral changes and alterations in molecular orbitals induced by isotope substitution.

    DOI: 10.1093/chemle/upaf031

    Other URL: https://academic.oup.com/chemlett/article-pdf/54/2/upaf031/61900318/upaf031.pdf

  • Direct Catalytic Conversion of Carbon Dioxide to Liquid Hydrocarbons over Cobalt Catalyst Supported on Lanthanum(III) Ion‐Doped Cerium(IV) Oxide

    Keigo Tashiro, Hikaru Konno, Akihide Yanagita, Shunta MIKAMI, Shuhei Shimoda, Erika Taira, David Samuel Rivera Rocabado, Ken-ichi Shimizu, Takayoshi Ishimoto, Shigeo Satokawa

    ChemCatChem   2024.05( ISSN:1867-3880 ( eISSN:1867-3899

     More details

    Publishing type:Research paper (scientific journal)  

    Direct CO2 conversion to liquid hydrocarbons (HCs) in a single process was achieved using cobalt (Co) catalysts supported on lanthanum ion (La3+)‐doped cerium oxide (CeO2) under a gas stream of H2/CO2/N2 = 3/1/1. The yield of liquid HCs was the highest for 30 mol% of La3+‐doped CeO2, which was because extrinsic oxygen vacancy formed by doping La3+ could act as an effective reaction site for reverse water gas shift reaction. However, the excess La3+ addition afforded surface covering lanthanum carbonates, resulting in depression of the catalytic performance. On the other hand, bare CeO2 lead to an increase in the selectivity of undesirable methane, which arose from reduction of CO2 to CO proceeding by intrinsic oxygen vacancy generated by only Ce3+, and weaker CO2 capture ability of intrinsic oxygen vacancy than extrinsic one, resulting in the proceeding of Sabatier reaction on Co catalyst. The rational design of reaction sites presented in this study will contribute to sustainability.

    DOI: 10.1002/cctc.202400261

  • Theoretical evaluation of surface oxidation effects on resin dynamics at the carbon fibre-resin interface

    Ikkei Idemoto, Yusuke Kanematsu, David S. Rivera Rocabado, Takayoshi Ishimoto

    Materials Today Communications   38   108379 - 108379   2024.03( ISSN:2352-4928

     More details

    Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.mtcomm.2024.108379

Grant-in-Aid for Scientific Research

  • Creation of the Universal Descriptor of the Adsorbates Interaction on Heterogenous Catalysts by DOS Decomposition Approach and Machine Learning

    Grant-in-Aid for Scientific Research(C)  2025