First-Principles-Based Microkinetic Simulations of CO2 Hydrogenation to Methanol over Intermetallic GaPd2: Method Development to Include Complex Interactions between Surface Adsorbates

2020 ◽  
Vol 124 (29) ◽  
pp. 15977-15987
Author(s):  
Panpan Wu ◽  
Jeremie Zaffran ◽  
Dongyang Xu ◽  
Bo Yang
Keyword(s):  
First Principles ◽  
Method Development ◽  
Co2 Hydrogenation ◽  
Complex Interactions ◽  
Surface Adsorbates

Adsorption of self-assembled monolayer on Cu(111): First-principles study

2017 ◽  
Vol 31 (24) ◽  
pp. 1750198
Author(s):  
Jian Wang ◽  
Jiang-Tao Cheng ◽  
Shang-Yi Ma ◽  
Hong-De Wang
Keyword(s):  
Work Function ◽  
First Principles ◽  
Function Theory ◽  
Self Assembled Monolayer ◽  
Effective Technique ◽  
Adsorption Sites ◽  
Metal Work Function ◽  
Surface Adsorbates ◽  
Work Functions ◽  
Metal Work

The density function theory is used to explore the structures of alkyl-thiolate (RS, R=CH3, CF3) monolayer on the Cu(111) surface. By performing the total energy calculations for RS at three possible adsorption sites (fcc, hcp, bridge) with five different coverages (1/12, 1/9, 1/6, 1/4, 1/3), we obtained the stable adsorption configurations of the Cu–RS system. Especially, the effect of Van der Waals interaction on the adsorption configurations was studied by the DFT-D2 method. The work functions for Cu–RS (R=CH3, CF3) systems were calculated, we find that the CH3S adsorbed on the Cu(111) surface decreases the metal work function remarkably, and the work functions strongly depend on the coverage. In the case of the Cu–CF3S system, the results are just the opposite. Thus, controlling the kind and coverage of the surface adsorbates would be an effective technique to tune the work function of the metal.

First principles investigation of dissociative adsorption of H2 during CO2 hydrogenation over cubic and hexagonal In2O3 catalysts

2020 ◽  
Vol 22 (6) ◽  
pp. 3390-3399 ◽  
Author(s):  
Bin Qin ◽  
Shenggang Li
Keyword(s):  
First Principles ◽  
Dissociative Adsorption ◽  
Co2 Hydrogenation ◽  
And Migration

Dissociative adsorption of H2 and migration of the adsorbed H adatom over cubic and hexagonal In2O3 catalysts were investigated.

scholarly journals Unravelling the mechanisms of CO2 hydrogenation to methanol on Cu-based catalysts using first-principles multiscale modelling and experiments

2017 ◽  
Vol 7 (24) ◽  
pp. 5900-5913 ◽  
Author(s):  
Matej Huš ◽  
Drejc Kopač ◽  
Neja Strah Štefančič ◽  
Damjan Lašič Jurković ◽  
Venkata D. B. C. Dasireddy ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Methanol Synthesis ◽  
First Principles ◽  
Co2 Hydrogenation ◽  
Multiscale Modelling ◽  
Multi Scale ◽  
Carbon Dioxide Hydrogenation ◽  
Scale Modelling

Multi-scale modelling of various copper-based catalysts showed how and why different catalysts perform in methanol synthesis via carbon dioxide hydrogenation.

Identification of active sites for CO2 hydrogenation in Fe catalysts by first-principles microkinetic modelling

2020 ◽  
Vol 8 (26) ◽  
pp. 13014-13023 ◽  
Author(s):  
Seung Ju Han ◽  
Sun-Mi Hwang ◽  
Hae-Gu Park ◽  
Chundong Zhang ◽  
Ki-Won Jun ◽  
...  
Keyword(s):  
First Principles ◽  
Active Sites ◽  
Active Phase ◽  
Co2 Hydrogenation ◽  
Fe Catalysts

The active phase of Fe catalysts for RWGS is identified and an efficient promoter is proposed using DFT-microkinetics.

scholarly journals Correction: Identification of active sites for CO2 hydrogenation in Fe catalysts by first-principles microkinetic modelling

2020 ◽  
Vol 8 (35) ◽  
pp. 18385-18385
Author(s):  
Seung Ju Han ◽  
Sun-Mi Hwang ◽  
Hae-Gu Park ◽  
Chundong Zhang ◽  
Ki-Won Jun ◽  
...  
Keyword(s):  
First Principles ◽  
Active Sites ◽  
Co2 Hydrogenation ◽  
Fe Catalysts

Correction for ‘Identification of active sites for CO2 hydrogenation in Fe catalysts by first-principles microkinetic modelling’ by Seung Ju Han et al., J. Mater. Chem. A, 2020, 8, 13014–13023, DOI: 10.1039/D0TA01634A.

scholarly journals Searching for structure in collective systems

2018 ◽  
Author(s):  
Colin R. Twomey ◽  
Andrew T. Hartnett ◽  
Matthew M. Grobis ◽  
Pawel Romanczuk
Keyword(s):  
First Principles ◽  
Ad Hoc ◽  
Group Level ◽  
Mesoscopic Scale ◽  
Information Theoretic ◽  
Fish Schools ◽  
Individual Level ◽  
Complex Interactions ◽  
Novel Method

AbstractCollective systems such as fish schools, bird flocks, and neural networks are comprised of many mutually-influencing individuals, often without long-term leaders, well-defined hierarchies, or persistent relationships. The remarkably organized group-level behaviors readily observable in these systems contrast with the ad hoc, often difficult to observe, and complex interactions among their constituents. While these complex individual-level dynamics are ultimately the drivers of group-level coordination, they do not necessarily offer the most parsimonious description of a group’s macroscopic properties. Rather, the factors underlying group organization may be better described at some intermediate, mesoscopic scale. We introduce a novel method from information-theoretic first principles to find a compressed description of a system based on the actions and mutual dependencies of its constituents, thus revealing the natural structure of the collective. We emphasize that this method is computationally tractable and requires neither pairwise nor Gaussian assumptions about individual interactions.

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