Open AccessDOI
Mechanistic Insights into Direct Methane Oxidation to Methanol on Single-Atom Transition-Metal-Modified Graphyne
Lakshitha Jasin Arachchige,Lakshitha Jasin Arachchige,Ani Dong,Tianyi Wang,Tianyi Wang,Huan Li,Xiaoli Zhang,Feng Wang,Hai-Yan Su,Chenghua Sun +9 more
- Vol. 4, Iss: 11, pp 12006-12016
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The article was published on 2021-11-26 and is currently open access. It has received 8 citations till now. The article focuses on the topics: Graphyne & Atom (order theory).read more
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Importance of Edge and Corner Sites on CeO2 Nanoparticles for Direct Conversion of Methane to Methanol
Rui Zhang,Xiaoxue Shi,Yi-Fan Wang,Yadan Jin,Zhihong Yan,Zhihua Gao,Wei Fan Huang,Lei Liu,Zhijun Zuo +8 more
TL;DR: In this article , the effect of the size of the CeO2 nanoparticles on catalysis performance during continuous direct conversion of CH4 to CH3OH at low temperatures was studied by experiment and density functional theory.
Journal ArticleDOI
Current Progress on Methods and Technologies for Catalytic Methane Activation at Low Temperatures
TL;DR: In this paper , a review of catalysts designed to reduce the CH4 oxidation temperature and improve conversion efficiencies is presented, where noble metals and transition metal-based catalysts are summarized for activating CH4 in temperatures ranging from 50 to 500 °C.
Journal ArticleDOI
Computational Study of Zn Single-Atom Catalysts on In2O3 Nanomaterials for Direct Synthesis of Acetic Acid from CH4 and CO2
Li Zhou,Wei Li,Tongrui Hu +2 more
TL;DR: In this paper , the authors investigated the catalytic transformation of methane and carbon dioxide to acetic acid with a 100% atomic economy effect over the zinc single-atom catalyst supported on In2O3 nanomaterial with surface oxygen vacancy.
Journal ArticleDOI
Partial Oxidation of Methane to Methanol on the M-O-Ag/Graphene (M = Ag, Cu) Composite Catalyst: A DFT Study.
TL;DR: In this article , an Ag-O-Ag/graphene composite catalysts were proposed to oxidize methane (CH4) to methanol (CH3OH) by using the first-principles calculations.
Journal ArticleDOI
Synergetic C-H Bond Activation and C-O Formation on CuOx Facilities Facile Conversion of Methane to Methanol
TL;DR: In this paper , the mechanism of methane to methanol on the surfaces of CuOx has been studied using density functional theory calculations, and the authors demonstrate the feasibility of selective oxidation of methane with the surface lattice oxygen of Cu Ox and help to design the CuOx-based oxygen carriers and/or catalysts.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Projector augmented-wave method
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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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