相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Charge- and Electric-Field-Controlled Switchable Carbon Dioxide Capture and Gas Separation on a C2N Monolayer
Gang-qiang Qin et al.
ENERGY TECHNOLOGY (2018)
Charge-modulated CO2 capture of C3N nanosheet: Insights from DFT calculations
Xiaofang Li et al.
CHEMICAL ENGINEERING JOURNAL (2018)
Effect of plasma-induced surface charging on catalytic processes: application to CO2 activation
Kristof M. Bal et al.
PLASMA SOURCES SCIENCE & TECHNOLOGY (2018)
Improving Ni Catalysts Using Electric Fields: A DFT and Experimental Study of the Methane Steam Reforming Reaction
Fanglin Che et al.
ACS CATALYSIS (2017)
Electric field controlled CO2 capture and CO2/N2 separation on MoS2 monolayers
Qiao Sun et al.
NANOSCALE (2017)
Computational design of two-dimensional nanomaterials for charge modulated CO2/H2 capture and/or storage
Xin Tan et al.
ENERGY STORAGE MATERIALS (2017)
Accurate formation energies of charged defects in solids: A systematic approach
Dmitry Vinichenko et al.
PHYSICAL REVIEW B (2017)
Borophene as a Promising Material for Charge-Modulated Switchable CO2 Capture
Xin Tan et al.
ACS APPLIED MATERIALS & INTERFACES (2017)
Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage
Xin Tan et al.
ACS APPLIED MATERIALS & INTERFACES (2016)
Polarization-driven catalysis via ferroelectric oxide surfaces
Arvin Kakekhani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Layered Graphene-Hexagonal BN Nanocomposites: Experimentally Feasible Approach to Charge-Induced Switchable CO2 Capture
Xin Tan et al.
CHEMSUSCHEM (2015)
Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High-Capacity Hydrogen Storage
Xin Tan et al.
CHEMSUSCHEM (2015)
CO2 Capture on h-BN Sheet with High Selectivity Controlled by External Electric Field
Hongyan Guo et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture
Xin Tan et al.
SCIENTIFIC REPORTS (2015)
Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge
Jochen S. Hub et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
CP2K: atomistic simulations of condensed matter systems
Juerg Hutter et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Density Functional Theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces
Andrey A. Koverga et al.
ELECTROCHIMICA ACTA (2013)
Charge-Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials
Qiao Sun et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Enhanced hydrogen storage properties under external electric fields of N-doped graphene with Li decoration
Sangho Lee et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces
Hannu-Pekka Komsa et al.
PHYSICAL REVIEW LETTERS (2013)
Opportunities and challenges for a sustainable energy future
Steven Chu et al.
NATURE (2012)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Electric field enhanced hydrogen storage on polarizable materials substrates
J. Zhou et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Critical analysis and extension of the Hirshfeld atoms in molecules
Patrick Bultinck et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
M Krack
THEORETICAL CHEMISTRY ACCOUNTS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)