Related papers: Demonstrating Electrochemical CO$_2$ Capture on Re…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
A climate mitigation comprehensive solution is presented through the first high yield, low energy synthesis of macroscopic length carbon nanotubes (CNT) wool from CO2 by molten carbonate electrolysis, suitable for weaving into carbon…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
Recent advances in nanotechnology have provided new materials which have the potential to surpass copper and aluminum alloys in electrical conductivity, weight and ampacity [2-6]. Among these carbon nanotubes (CNTs) stand out due to their…
The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem using second-order perturbation theory (MP2) and coupled-cluster theory…
We have calculated the adsorption energy of carbon monoxide on a monolayer of copper adsorbed on the (111) face of cubic zirconia. We investigate the structural parameters of three phases of bulk zirconia (cubic, tetragonal, and monoclinic)…
In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded…
Low-carbon dispatchable power underpins a sustainable energy system, providing load balancing complementing wide-scale deployment of intermittent renewable power. In this new context, fossil fuel-fired power plants must be coupled with a…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and improvement upon ODAC23 (Sriram et al., ACS Central Science, 10…
Understanding interfacial phenomena in confined systems is important for optimizing CO2 capture technologies. Here, we present a comprehensive investigation of CO2 adsorption in hydrated amorphous silica nanopores through an integrated…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…
The vision of a hydrogen economy demands efficient platforms to close the gap between sustainable proton sources and solid-state hydrogen carriers. Metal hydrides serve as key carriers, yet their synthesis remains constrained by the…
Controlling the redox landscape of transition metal oxides is central to advancing their reactivity for heterogeneous catalysis or high-performance gas sensing. Here we report single Cu atom sites (1.42 wt%) anchored on Co3O4 nanoparticles…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
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…
Understanding of the complex mechanical behavior of metal-organic frameworks (MOF) beyond their elastic limit will allow the design of real-world applications in chemical engineering, optoelectronics, energy conversion apparatus, and…
This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…