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While researchers in both industry and academia are racing to build Quantum Computing (QC) platforms with viable performance and functionality, the environmental impacts of this endeavor, such as its carbon footprint, e-waste generation,…
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
Carbon dioxide is a chemically active molecule that plays a vital role in Earth's ecosphere. CO$_2$ affects the acidity of seawater and has multiple negative effects on marine organisms. It is also a fundamental component of the…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
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, hydrogen gas storage is a major bottleneck for its large-scale use…
Subsurface sequestration of CO2 has received attention from the global scientific community in response to climate change concerns due to higher concentrations of CO2 in the atmosphere. Mathematical models have thus been developed to aid…
Porous heteroatom-doped carbons are desirable for catalytic reactions due to their tunable physicochemical properties, low cost and metal-free nature. Herein, we introduce a facile general bottom-up strategy, so-called "cooking carbon in a…
This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…
Numerous metallurgical and materials science applications depend on quantitative atomic-scale characterizations of environmentally-sensitive materials and their transient states. Studying the effect upon materials subjected to…
Copper is a highly promising catalyst for the electrochemical CO$_2$ reduction reaction (CO2RR) since it is the only pure metal that can form highly added-value products such as ethylene and ethanol. Since the CO2RR takes place in aqueous…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Over the past decade, climate change has become an increasing problem with one of the major contributing factors being carbon dioxide (CO2) emissions; almost 51% of total US carbon emissions are from factories. Current materials used in CO2…
Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to…
The process of CO2 valorization, all the way from capture of CO2 to its electrochemical upgrade, requires significant inputs in each of the capture, upgrade, and separation steps. The gas phase CO2 feed following the capture-and-release…
Carbon containing molecules in cold molecular clouds show various levels of isotopic fractionation through multiple observations. To understand such effects, we have developed a new gas-grain chemical model with updated 13C fractionation…
Investigating the fate of dissolved carbon dioxide under extreme conditions is critical to understanding the deep carbon cycle in the Earth, a process that ultimately influences global climate change. We used first-principles molecular…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
We perform a series of repeated CO2 injections in a room-scale physical model of a faulted geological cross-section. Relevant parameters for subsurface carbon sequestration, including multiphase flows, capillary CO2 trapping, dissolution,…
The concentration of carbon dioxide (CO2) in the Earth atmosphere is linked to the acute problem of global warming. For the first time, we herein introduce trialkylsulfonium aprotic ionic liquids (ILs) as a group of seemingly highly…