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

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

doi:10.1021/acsomega.1c00389

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

ACS Omega. 2021 Apr 16;6(16):10770-10775. doi: 10.1021/acsomega.1c00389. eCollection 2021 Apr 27.

Authors

Wahyu Tri Cahyanto¹, Siti Zulaehah², Wahyu Widanarto¹, Farzand Abdullatif¹, Mukhtar Effendi¹, Hideaki Kasai³

Affiliations

¹ Department of Physics, Universitas Jenderal Soedirman, Jl. Dr. Soeparno Utara, Grendeng, Purwokerto 53122, Indonesia.
² Department of Mechanical Engineering, Universitas Perwira Purbalingga, Jl. S. Parman No. 53, Purbalingga 53313, Indonesia.
³ Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan.

Abstract

A theoretical study based on density functional theory for H₂O 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 H₂O 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 H₂O with an almost spontaneous process.