153 citations · 504 across the 15 of their papers we have counts for
9 papers · 1 filter
Towards viable H storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo
Yasmine S. Al-Hamdani, Dario Alfè, Andrea Zen
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO emissions. However, the current storage mechanism of hydrogen molecules in ca…
Cooperative CO capture via oxalate formation on metal-decorated graphene
Inioluwa Christianah Popoola, Benjamin Xu Shi, Fabian Berger +5
CO capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO emissions. However, significant gaps rem…
Unravelling H chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfé
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrog…
Mechanisms of adsorbing hydrogen gas on metal decorated graphene
Yasmine S. Al-Hamdani, Andrea Zen, Angelos Michaelides +1
Hydrogen is a key player in global strategies to reduce greenhouse gas emissions. In order to make hydrogen a widely-used fuel, we require more efficient methods of storing it than…
High-quality hexagonal boron nitride from 2D distillation
Huanyao Cun, Zichun Miao, Adrian Hemmi +4
The production of high-quality two-dimensional (2D) materials is essential for the ultimate performance of single layers and their hybrids. Hexagonal boron nitride (h-BN) is forese…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
Yasmine S. Al-Hamdani, Dario Alfè, Angelos Michaelides
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However…
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules
Yasmine S. Al-Hamdani, Dario Alfè, O. Anatole von Lilienfeld +1
Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still ho…
Water on hexagonal boron nitride from diffusion Monte Carlo
Yasmine S. Al-Hamdani, Ming Ma, Dario Alfè +2
Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here we…