A First-Principles Study of the Adsorption of H2O on Ru- and Mo-Alloyed Pt(111) Surfaces

Cahyanto, Wahyu Tri; Zulaehah, Siti; Abdullatif, Farzand; Widanarto, Wahyu; Effendi, Mukhtar; Kasai, Hideaki

doi:10.1007/s11664-020-07976-4

Cited by 8 publications

(10 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For initial state, the Mo–O stretching mode was 324 cm –1 , while the Pt–O vibration in the same mode was 189 cm –1 . 17 Visual observation of the geometrical structure of the bond length between O and the atomic surface also shows that Mo–O is shorter than Pt–O. It is noted that in TS, the bond length of Mo–O is 1.89Å, while that of Pt–O is 1.99 Å.…”

Section: Results and Discussionmentioning

confidence: 89%

“…It also agrees perfectly with other DFT calculations and experiments . A further comparison with other surface models, as described in our previous work, showed that Pt(111) substituted with Ru and Mo at the same time is the lowest barrier to H 2 O dissociation. Alloying Pt(111) with only Ru atoms reduces the activation energy to 0.56 eV, and the reaction is endothermic at 0.36 eV.…”

Section: Results and Discussionmentioning

confidence: 90%

“…Screening for the most preferred sites for the interaction of H 2 O molecules and OH + H fractions with the Pt–Ru–Mo surface was carefully performed. In our proposed surface model, a water molecule on the PtRuMo surface absorbed at the top of the Mo atom. , Since the adsorption of H 2 O molecules over Pt(111)–Ru–Mo is strongest compared to other alloy models, this interaction is dissociative according to the predictions of Hammer and Nørskov . The results of our simulation for modeling the H 2 O dissociation on the PRM surface are described as follows.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Compared with the IS of adsorption of water monomer on Pt(111) and Pt(111)–Ru–Mo surfaces, it is calculated that both give a higher vibrational frequency of the surface–O stretching mode. For initial state, the Mo–O stretching mode was 324 cm –1 , while the Pt–O vibration in the same mode was 189 cm –1 . Visual observation of the geometrical structure of the bond length between O and the atomic surface also shows that Mo–O is shorter than Pt–O.…”

Section: Results and Discussionmentioning

confidence: 99%

“…We adopt the surface model of Pt–Ru–Mo in our latest work 17 to study the dissociation of water. Indeed, this research is a continuation of efforts to understand in detail the electrochemical reactions on metal surfaces in relation to hydrous molecules.…”

Section: Computational Detailsmentioning

confidence: 99%

See 4 more Smart Citations

Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum

Cahyanto

Zulaehah²,

Widanarto

et al. 2021

ACS Omega

Self Cite

View full text Add to dashboard Cite

A theoretical study based on density functional theory for H 2 O dissociation on the metal surface of Pt(111) alloyed simultaneously with Ru and Mo was performed. The determination of the minimum energy path using the climbing image nudged elastic band (CI-NEB) method shows that the dissociation reaction of H 2 O with this catalyst requires almost no energy cost. This dissociation reaction is not only kinetically favored but also almost thermodynamically neutral and somewhat exothermic. The electronic structure analysis showed that much more charge was released in Mo and was used to bind the adsorbed hydroxyl (OH ad ). Further analyses of the density of states (DOS) showed that the large number of orbitals that overlap when OH binds to Mo are responsible for the stabilization of the OH-surface bond. The stability of the OH ad fragment on the surface is believed to be a descriptor for the dissociation of H 2 O with an almost spontaneous process.

show abstract

Section: Results and Discussionmentioning

confidence: 89%

Section: Results and Discussionmentioning

confidence: 90%

Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

See 3 more Smart Citations

Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum

Cahyanto

Zulaehah²,

Widanarto

et al. 2021

ACS Omega

Self Cite

View full text Add to dashboard Cite

show abstract

Design and Realization of Visual and Contact‐Type Fast Charging Power Source

Huang,

Yu,

Yang

et al. 2024

Chemistry A European J

View full text Add to dashboard Cite

Charging power supplies with both fast and visualization functions have a wide range of applications in the information and new energy industries. In this paper, the visualized and contact‐type fast charging power supply based on WO3 film and Zn sheet is presented, and the prototype devices are fabricated. Different with the charging method of conventional batteries, charging is achieved by a Zn sheet contacting with a WO3 film moistened with water, resulting in a rapid discoloration of WO3. Theoretical investigation indicates that the interaction between Zn sheet and water molecules is the primary cause of the color change in the WO3 film. The WO3 film completes the colouring state within 10 s in the presence of Zn sheet and water, and the open‐circuit voltage of the device is 0.7 V, which can be used to drive various electronics by series‐parallel connection. This research introduces a novel method to induce colouring of WO3 films and proposes a fast charging mode different from traditional power sources. It provides valuable insights for the future development of fast charging in the field of electrical energy.

show abstract