DFT and microkinetic investigation of methanol synthesis via CO2 hydrogenation on Ni(111)-based surfaces
Literature Information
Arifin Luthfi Maulana, Refaldi Intri Dwi Putra
A DFT study of methanol production via CO2 hydrogenation reactions on clean Ni(111) and Ni(111)–M (M = Cu, Pd, Pt, or Rh) surfaces has been performed. The reaction network of this synthesis reaction has been determined using energy profiles. The competing reaction network between the formate-mediated route and the carboxyl-mediated route is also presented. Both routes are equally possible in mediating the overall synthesis reactions. A simple selectivity analysis based on the energy barrier shows that methanol synthesis is more preferred rather than formic acid (HCOOH) or carbon monoxide (CO) production. A mean-field kinetic analysis is also employed to determine the kinetic performance of all catalytic surfaces. The formate-mediated route is found to be energetically and kinetically more dominant than the carboxyl-mediated route. Cu, Pd, and Pt dopants are successful in increasing the kinetic performance of the clean Ni(111) surface in the formate route and Cu, Pt, and Rh dopants in the carboxyl route.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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