Adsorption Properties of NF<sub>3</sub> and N<sub>2</sub>O on Al- and Ga-Doped Graphene Surface: A Density Functional Theory Study

<table class="table-group" id="tab2"><tr><td><table class="table"><tr><td class="thead-hr" colspan="7"><hr/></td></tr><tr class="thead"><td class="align_left">Configuration</td><td class="align_center"><svg height="11.7978pt" id="M30" style="vertical-align:-3.27282pt" version="1.1" viewbox="-0.0498162 -8.52498 16.8421 11.7978" width="16.8421pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M517 162C503 123 484 88 467 68C445 42 417 34 341 34C291 34 256 34 237 47C219 59 213 81 213 128V317H308C395 317 402 311 415 240H444V431H415C403 364 398 356 307 356H213V584C213 613 215 616 246 616H322C394 616 421 609 435 587C448 566 458 544 467 502L496 506C493 557 488 625 488 650H42V622C120 616 128 612 128 523V125C128 43 120 35 29 28V0H511C520 31 540 125 546 158L517 162Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.412,3.132)"><path d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 440 255 449 225 449C168 437 102 399 75 379C56 365 44 353 44 339C44 315 69 296 87 296C101 296 111 303 116 319C124 349 133 371 145 385C156 397 171 404 190 404C241 404 275 364 275 291V274C253 256 180 229 120 209C65 190 39 159 39 110C39 47 88 -12 159 -12C189 -12 237 25 277 52C282 35 288 21 301 8C312 -3 333 -12 348 -12L433 39ZM275 84C256 65 221 48 195 48C164 48 124 73 124 124C124 161 146 180 185 198C206 208 254 229 275 240V84Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,11.407,3.132)"><path d="M517 51L485 54C448 58 441 63 441 115V712C404 700 337 684 285 678V653C357 648 362 645 362 580V437C339 446 309 449 295 449C159 449 38 340 38 201C38 61 143 -12 223 -12C234 -12 261 -6 301 17L362 53V-12C420 9 495 22 517 26V51ZM362 85C338 67 301 51 266 51C201 51 128 109 128 228C128 373 212 411 259 411C296 411 338 395 362 360V85Z"></path></g></svg>(eV)</td><td class="align_center">Q<sub>t</sub>(e)</td><td class="align_center">d<sub>F1-Al</sub>(Å)</td><td class="align_center">d<sub>F1-N</sub>(Å)</td><td class="align_center">∠F1-N-F2(°)</td><td class="align_center">∠F2-N-F3(°)</td></tr><tr><td class="thead-hr" colspan="7"><hr/></td></tr><tr><td class="align_left">F1-Al-Gra</td><td class="align_center">-1.476</td><td class="align_center">0.291</td><td class="align_center">1.689</td><td class="align_center">3.072</td><td class="align_center">75.591</td><td class="align_center">103.457</td></tr><tr class="table-tr"><td colspan="7"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>The E<sub>ad</sub>, Q<sub>t</sub>, and structural parameters of the NF<sub>3</sub> adsorbed on Al-Graohene.</div>

Adsorption Science & Technology

tab2

Table 2

Table 2: Adsorption Properties of NF<sub>3</sub> and N<sub>2</sub>O on Al- and Ga-Doped Graphene Surface: A Density Functional Theory Study 

Adsorption Science & Technology

Adsorption Properties of NF3 and N2O on Al- and Ga-Doped Graphene Surface: A Density Functional Theory Study

Table 2

Adsorption Properties of NF₃ and N₂O on Al- and Ga-Doped Graphene Surface: A Density Functional Theory Study