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Results for “adsorbent”
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Assessment of Adsorbate π-Backbonding in Copper(I) Metal–Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations
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Efficient Exploration of Adsorption Space for Separations in Metal–Organic Frameworks Combining the Use of Molecular Simulations, Machine Learning, and Ideal Adsorbed Solution Theory
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Toward an ab Initio Description of Adsorbate Surface Dynamics
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Polaron-Adsorbate Coupling at the TiO 2 (110)-Carboxylate Interface
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Tuning Electronic Properties of 2D Materials Using Metal Adsorbates: Cu at WTe 2 Edges
Two-dimensional materials exhibit properties promising for novel applications. Topologically protected states at their edges can be harnessed for use in quantum devices. We use ab initio simulations to examine properties of edges in 1T'-WTe 2 monolayers, known to exhibit topological order, and their interactions with Cu atoms. Comparison of (010)-oriented edges that have the same composition but different terminations shows that, as the number of Cu atoms increases, their thermodynamically-preferred arrangement depends on the details of the edge structure. Cu atoms aggregate into a cluster at the most stable edge; while the cluster is non-magnetic, it spin-polarizes the W atoms along the edge, which removes the topological protection. At the metastable edge, Cu atoms form a chain incorporated into the WTe 2 lattice; the topological state is preserved in spite of the dramatic edge restructuring. This suggests that exploiting interactions of metal species with metastable edge terminations can provide a path towards non-invasive interfaces.
Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts
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Diffusion of NiH on Ni(111) and of Ni with Adsorbed H on Ni(111) in the Context of Ni Coarsening in Solid Oxide Cells
In the Ni-based hydrogen electrode of a solid oxide cell (SOC), Ni coarsening is an important degradation mechanism and could be enhanced by NiH diffusing on the Ni particle surfaces. Here, in this work, the average lifetime and diffusion distance of NiH on Ni(111) are computed using density-functional theory and kinetic Monte Carlo methods. It is found that NiH is extremely short-lived and, thus, cannot promote coarsening in the SOC. Also, the diffusion of Ni on Ni(111) is shown to be at most slightly accelerated by H along NiH dissociation paths involving the movement of Ni with a nearby H. Based on this result, coarsening is not likely to be dramatically accelerated by the diffusion of Ni with H on Ni(111). However, support is provided for the experimental procedure of measuring the product of surface coverage and single-species diffusivity of Ni on Ni(111) in a hydrogen-rich atmosphere.
Dual Role of Adsorbent and Non-monotonic Transfer p-Doping of Diamond
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